 Entering Gaussian System, Link 0=g09
 Input=val_RS_Cis_Neu_CuCl_2.com
 Output=val_RS_Cis_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-2328.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      2330.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                29-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul 29 09:10:39 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Val_RS_Cis_Neu_CuCl_2
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.44105  -1.09021  -0.11444 
 C                    -3.8534   -0.87151  -0.69945 
 C                    -4.91112  -1.75286  -0.0452 
 H                    -4.61357  -2.79729  -0.05338 
 H                    -5.84024  -1.66661  -0.5993 
 H                    -5.10428  -1.46062   0.97998 
 C                    -4.26416   0.59786  -0.69898 
 H                    -3.52329   1.24208  -1.16433 
 H                    -4.43314   0.95791   0.31243 
 H                    -5.19125   0.71903  -1.24862 
 C                    -2.19775  -0.43574   1.22433 
 O                    -1.22996   0.26782   1.44236 
 N                    -1.37533  -0.63406  -1.02899 
 H                    -1.02326  -1.4198   -1.55218 
 H                    -1.75096   0.0107   -1.70939 
 Cu                    0.08577   0.4506   -0.08172 
 H                     2.40189  -1.97469   0.08288 
 H                     4.02836  -1.35145   1.81594 
 H                     5.28265  -1.12821   0.60426 
 C                     4.37184  -1.67128   0.83901 
 C                     3.31619  -1.48197  -0.24457 
 H                     4.71762  -1.68314  -1.87899 
 C                     3.78529  -2.13018  -1.5451 
 H                     3.0666   -2.04611  -2.35414 
 O                     3.76692   1.19926   1.3792 
 C                     2.9584    0.00158  -0.50238 
 H                     4.61992  -2.72474   0.90831 
 N                     1.71662   0.10526  -1.2909 
 C                     2.70644   0.76299   0.77477 
 O                     1.58317   0.95595   1.20027 
 H                     3.53198   1.6594    2.19017 
 H                     3.95851  -3.18817  -1.38143 
 Cl                   -0.49553   2.65245  -0.94417 
 H                    -3.75888  -1.20045  -1.73199 
 H                    -2.30153  -2.15312   0.05886 
 O                    -3.07659  -0.70355   2.13968 
 H                    -2.84507  -0.27381   2.96805 
 H                     2.31138  -0.5843    0.01583 
 H                     1.75017   0.90955  -1.90052 
 H                     1.61739  -0.69678  -1.89189 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Jul 29 09:10:39 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5443         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5099         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4766         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0859         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5243         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5257         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0878         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.086          calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0852         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0834         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0865         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0868         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0846         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2162         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.2969         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0217         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0075         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0098         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0515         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0594         calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.035          calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4351         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.089          calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0838         calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0861         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5246         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0845         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.527          calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5477         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0865         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0854         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0845         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2963         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9616         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4746         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5081         calculate D2E/DX2 analytically  !
 ! R37   R(26,38)                1.0151         calculate D2E/DX2 analytically  !
 ! R38   R(28,39)                1.0098         calculate D2E/DX2 analytically  !
 ! R39   R(28,40)                1.0071         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.2166         calculate D2E/DX2 analytically  !
 ! R41   R(36,37)                0.9615         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             114.9527         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             112.4398         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.4557         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.3957         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            105.1921         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            107.9681         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.9629         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.4886         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.7267         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.709          calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             107.0292         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.3557         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              111.2661         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.2067         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.9563         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.8879         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.3847         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              108.0031         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7884         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.1744         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.7293         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              107.9497         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.4325         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.5601         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.5422         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            115.2836         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.1518         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           115.7869         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.4465         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.2485         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            113.0407         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.1434         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           113.7809         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           103.7957         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.6063         calculate D2E/DX2 analytically  !
 ! A36   A(12,16,28)           160.5344         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,30)            91.5138         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,33)           101.1503         calculate D2E/DX2 analytically  !
 ! A39   A(13,16,28)           101.7845         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,30)           161.1313         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,33)            98.3092         calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            80.1438         calculate D2E/DX2 analytically  !
 ! A43   A(28,16,33)            97.6265         calculate D2E/DX2 analytically  !
 ! A44   A(30,16,33)           100.0339         calculate D2E/DX2 analytically  !
 ! A45   A(18,20,19)           108.2425         calculate D2E/DX2 analytically  !
 ! A46   A(18,20,21)           112.6165         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,27)           107.5506         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,21)           111.405          calculate D2E/DX2 analytically  !
 ! A49   A(19,20,27)           107.9201         calculate D2E/DX2 analytically  !
 ! A50   A(21,20,27)           108.9308         calculate D2E/DX2 analytically  !
 ! A51   A(17,21,20)           108.1462         calculate D2E/DX2 analytically  !
 ! A52   A(17,21,23)           108.7812         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,26)           106.8395         calculate D2E/DX2 analytically  !
 ! A54   A(20,21,23)           109.8715         calculate D2E/DX2 analytically  !
 ! A55   A(20,21,26)           113.4209         calculate D2E/DX2 analytically  !
 ! A56   A(23,21,26)           109.6369         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,22)           110.5289         calculate D2E/DX2 analytically  !
 ! A58   A(21,23,24)           113.4874         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,32)           109.5521         calculate D2E/DX2 analytically  !
 ! A60   A(22,23,24)           107.893          calculate D2E/DX2 analytically  !
 ! A61   A(22,23,32)           108.1014         calculate D2E/DX2 analytically  !
 ! A62   A(24,23,32)           107.0862         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,31)           110.7584         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,28)           110.5569         calculate D2E/DX2 analytically  !
 ! A65   A(21,26,29)           112.4272         calculate D2E/DX2 analytically  !
 ! A66   A(21,26,38)            60.5985         calculate D2E/DX2 analytically  !
 ! A67   A(28,26,29)           106.0604         calculate D2E/DX2 analytically  !
 ! A68   A(28,26,38)            77.1035         calculate D2E/DX2 analytically  !
 ! A69   A(29,26,38)            75.6754         calculate D2E/DX2 analytically  !
 ! A70   A(16,28,26)           111.3885         calculate D2E/DX2 analytically  !
 ! A71   A(16,28,39)           104.3132         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,40)           113.9473         calculate D2E/DX2 analytically  !
 ! A73   A(26,28,39)           110.5391         calculate D2E/DX2 analytically  !
 ! A74   A(26,28,40)           110.247          calculate D2E/DX2 analytically  !
 ! A75   A(39,28,40)           106.1003         calculate D2E/DX2 analytically  !
 ! A76   A(25,29,26)           115.3486         calculate D2E/DX2 analytically  !
 ! A77   A(25,29,30)           122.609          calculate D2E/DX2 analytically  !
 ! A78   A(26,29,30)           122.0417         calculate D2E/DX2 analytically  !
 ! A79   A(16,30,29)           114.8144         calculate D2E/DX2 analytically  !
 ! A80   A(11,36,37)           110.647          calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -77.3572         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            50.2467         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          167.1173         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           159.3495         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -73.0467         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           43.8239         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            40.0297         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           167.6336         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -75.4959         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -129.5642         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           52.1243         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          -3.6219         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         178.0665         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         111.2161         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -67.0954         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)          -97.0015         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)           19.3918         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          135.056          calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         135.5755         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -108.0312         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)           7.633          calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)          22.6023         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         138.9955         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)        -105.3403         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -52.2415         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -171.2286         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             69.2123         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            179.7467         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             60.7596         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -58.7995         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            61.2935         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -57.6936         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -177.2528         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             51.9037         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -69.5101         calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           171.6315         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -179.8314         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             58.7548         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -60.1037         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -62.1721         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.4141         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           57.5556         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)          -2.44           calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)        175.7567         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)         178.4582         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)          0.1394         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          5.4197         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,28)        -93.3884         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,30)       -157.3432         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,16,33)        102.1208         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,16,12)          -7.2218         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,16,28)         153.1204         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,30)          59.1211         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,33)        -107.2382         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,16,12)       -132.8675         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,28)         27.4747         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,30)        -66.5246         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)        127.1161         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        112.2306         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -87.4272         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,30)        178.5735         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,16,33)         12.2141         calculate D2E/DX2 analytically  !
 ! D63   D(12,16,28,26)        -48.582          calculate D2E/DX2 analytically  !
 ! D64   D(12,16,28,39)       -167.8435         calculate D2E/DX2 analytically  !
 ! D65   D(12,16,28,40)         76.9122         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,26)       -143.7423         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,39)         96.9961         calculate D2E/DX2 analytically  !
 ! D68   D(13,16,28,40)        -18.2481         calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,26)         17.1438         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,39)       -102.1178         calculate D2E/DX2 analytically  !
 ! D71   D(30,16,28,40)        142.638          calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,26)        116.0696         calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,39)         -3.1919         calculate D2E/DX2 analytically  !
 ! D74   D(33,16,28,40)       -118.4361         calculate D2E/DX2 analytically  !
 ! D75   D(12,16,30,29)        157.6392         calculate D2E/DX2 analytically  !
 ! D76   D(13,16,30,29)         92.9508         calculate D2E/DX2 analytically  !
 ! D77   D(28,16,30,29)         -4.6698         calculate D2E/DX2 analytically  !
 ! D78   D(33,16,30,29)       -100.7576         calculate D2E/DX2 analytically  !
 ! D79   D(18,20,21,17)        -53.371          calculate D2E/DX2 analytically  !
 ! D80   D(18,20,21,23)       -171.9723         calculate D2E/DX2 analytically  !
 ! D81   D(18,20,21,26)         64.936          calculate D2E/DX2 analytically  !
 ! D82   D(19,20,21,17)       -175.2108         calculate D2E/DX2 analytically  !
 ! D83   D(19,20,21,23)         66.1878         calculate D2E/DX2 analytically  !
 ! D84   D(19,20,21,26)        -56.9039         calculate D2E/DX2 analytically  !
 ! D85   D(27,20,21,17)         65.8534         calculate D2E/DX2 analytically  !
 ! D86   D(27,20,21,23)        -52.7479         calculate D2E/DX2 analytically  !
 ! D87   D(27,20,21,26)       -175.8396         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,23,22)       -177.9474         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,23,24)         60.6912         calculate D2E/DX2 analytically  !
 ! D90   D(17,21,23,32)        -58.9312         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,23,22)        -59.7382         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,23,24)        178.9004         calculate D2E/DX2 analytically  !
 ! D93   D(20,21,23,32)         59.2781         calculate D2E/DX2 analytically  !
 ! D94   D(26,21,23,22)         65.5514         calculate D2E/DX2 analytically  !
 ! D95   D(26,21,23,24)        -55.81           calculate D2E/DX2 analytically  !
 ! D96   D(26,21,23,32)       -175.4324         calculate D2E/DX2 analytically  !
 ! D97   D(17,21,26,28)        -46.5669         calculate D2E/DX2 analytically  !
 ! D98   D(17,21,26,29)         71.7547         calculate D2E/DX2 analytically  !
 ! D99   D(17,21,26,38)         14.425          calculate D2E/DX2 analytically  !
 ! D100  D(20,21,26,28)       -165.6266         calculate D2E/DX2 analytically  !
 ! D101  D(20,21,26,29)        -47.305          calculate D2E/DX2 analytically  !
 ! D102  D(20,21,26,38)       -104.6347         calculate D2E/DX2 analytically  !
 ! D103  D(23,21,26,28)         71.1527         calculate D2E/DX2 analytically  !
 ! D104  D(23,21,26,29)       -170.5257         calculate D2E/DX2 analytically  !
 ! D105  D(23,21,26,38)        132.1446         calculate D2E/DX2 analytically  !
 ! D106  D(31,25,29,26)       -178.9935         calculate D2E/DX2 analytically  !
 ! D107  D(31,25,29,30)          1.3008         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,28,16)         97.7751         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,28,39)       -146.7399         calculate D2E/DX2 analytically  !
 ! D110  D(21,26,28,40)        -29.7492         calculate D2E/DX2 analytically  !
 ! D111  D(29,26,28,16)        -24.3632         calculate D2E/DX2 analytically  !
 ! D112  D(29,26,28,39)         91.1217         calculate D2E/DX2 analytically  !
 ! D113  D(29,26,28,40)       -151.8875         calculate D2E/DX2 analytically  !
 ! D114  D(38,26,28,16)         46.3654         calculate D2E/DX2 analytically  !
 ! D115  D(38,26,28,39)        161.8503         calculate D2E/DX2 analytically  !
 ! D116  D(38,26,28,40)        -81.1589         calculate D2E/DX2 analytically  !
 ! D117  D(21,26,29,25)         82.6048         calculate D2E/DX2 analytically  !
 ! D118  D(21,26,29,30)        -97.6876         calculate D2E/DX2 analytically  !
 ! D119  D(28,26,29,25)       -156.4568         calculate D2E/DX2 analytically  !
 ! D120  D(28,26,29,30)         23.2507         calculate D2E/DX2 analytically  !
 ! D121  D(38,26,29,25)        131.7966         calculate D2E/DX2 analytically  !
 ! D122  D(38,26,29,30)        -48.4958         calculate D2E/DX2 analytically  !
 ! D123  D(25,29,30,16)        170.0785         calculate D2E/DX2 analytically  !
 ! D124  D(26,29,30,16)         -9.6078         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 09:10:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.441050   -1.090210   -0.114440
      2          6           0       -3.853400   -0.871510   -0.699450
      3          6           0       -4.911120   -1.752860   -0.045200
      4          1           0       -4.613570   -2.797290   -0.053380
      5          1           0       -5.840240   -1.666610   -0.599300
      6          1           0       -5.104280   -1.460620    0.979980
      7          6           0       -4.264160    0.597860   -0.698980
      8          1           0       -3.523290    1.242080   -1.164330
      9          1           0       -4.433140    0.957910    0.312430
     10          1           0       -5.191250    0.719030   -1.248620
     11          6           0       -2.197750   -0.435740    1.224330
     12          8           0       -1.229960    0.267820    1.442360
     13          7           0       -1.375330   -0.634060   -1.028990
     14          1           0       -1.023260   -1.419800   -1.552180
     15          1           0       -1.750960    0.010700   -1.709390
     16         29           0        0.085770    0.450600   -0.081720
     17          1           0        2.401890   -1.974690    0.082880
     18          1           0        4.028360   -1.351450    1.815940
     19          1           0        5.282650   -1.128210    0.604260
     20          6           0        4.371840   -1.671280    0.839010
     21          6           0        3.316190   -1.481970   -0.244570
     22          1           0        4.717620   -1.683140   -1.878990
     23          6           0        3.785290   -2.130180   -1.545100
     24          1           0        3.066600   -2.046110   -2.354140
     25          8           0        3.766920    1.199260    1.379200
     26          6           0        2.958400    0.001580   -0.502380
     27          1           0        4.619920   -2.724740    0.908310
     28          7           0        1.716620    0.105260   -1.290900
     29          6           0        2.706440    0.762990    0.774770
     30          8           0        1.583170    0.955950    1.200270
     31          1           0        3.531980    1.659400    2.190170
     32          1           0        3.958510   -3.188170   -1.381430
     33         17           0       -0.495530    2.652450   -0.944170
     34          1           0       -3.758880   -1.200450   -1.731990
     35          1           0       -2.301530   -2.153120    0.058860
     36          8           0       -3.076590   -0.703550    2.139680
     37          1           0       -2.845070   -0.273810    2.968050
     38          1           0        2.311380   -0.584300    0.015830
     39          1           0        1.750170    0.909550   -1.900520
     40          1           0        1.617390   -0.696780   -1.891890
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544279   0.000000
     3  C    2.558348   1.524333   0.000000
     4  H    2.763638   2.168846   1.086019   0.000000
     5  H    3.481640   2.142370   1.085233   1.755331   0.000000
     6  H    2.903059   2.175370   1.083379   1.759351   1.754478
     7  C    2.552449   1.525704   2.524256   3.473605   2.760759
     8  H    2.777245   2.189143   3.485425   4.328906   3.761382
     9  H    2.888847   2.169511   2.775723   3.777287   3.114368
    10  H    3.481855   2.149709   2.763500   3.758566   2.556185
    11  C    1.509911   2.575267   3.272444   3.611876   4.255397
    12  O    2.394705   3.573214   4.454988   4.804264   5.400470
    13  N    1.476561   2.511137   3.836843   4.014670   4.602848
    14  H    2.045936   3.006237   4.182986   4.127252   4.916522
    15  H    2.057205   2.493698   3.983250   4.338400   4.557179
    16  Cu   2.959727   4.200789   5.461271   5.712564   6.314116
    17  H    4.926998   6.399820   7.317495   7.064837   8.276049
    18  H    6.756321   8.287320   9.139982   8.959228  10.164742
    19  H    7.757159   9.232170  10.233520  10.057509  11.200764
    20  C    6.903780   8.406014   9.325333   9.099552  10.312872
    21  C    5.772021   7.209896   8.234182   8.040380   9.165159
    22  H    7.396740   8.689790   9.802055   9.573155  10.635144
    23  C    6.472684   7.787744   8.832871   8.556349   9.682988
    24  H    6.021977   7.211386   8.310308   8.052501   9.085994
    25  O    6.783180   8.165669   9.276438   9.394536  10.218865
    26  C    5.522369   6.870352   8.075668   8.085172   8.955910
    27  H    7.319495   8.821366   9.627796   9.283720  10.621086
    28  N    4.483238   5.685861   6.995092   7.073016   7.792558
    29  C    5.542716   6.919279   8.064061   8.181930   8.990927
    30  O    4.702082   6.041923   7.145953   7.352417   8.076094
    31  H    6.967688   8.324617   9.376904   9.552256  10.328698
    32  H    6.852815   8.176671   9.083830   8.683148   9.946978
    33  Cl   4.298954   4.873753   6.301773   6.888500   6.880344
    34  H    2.089329   1.087784   2.116146   2.469438   2.415026
    35  H    1.085945   2.150781   2.642158   2.402724   3.632125
    36  O    2.373705   2.948271   3.039778   3.399348   4.008398
    37  H    3.214263   3.850264   3.941551   4.315621   4.861782
    38  H    4.781057   6.212779   7.316677   7.270285   8.246132
    39  H    4.975485   6.001228   7.409684   7.592745   8.120597
    40  H    4.448039   5.601963   6.866368   6.827673   7.630701
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786045   0.000000
     8  H    3.795021   1.086489   0.000000
     9  H    2.597179   1.086803   1.757669   0.000000
    10  H    3.118509   1.084565   1.750079   1.751762   0.000000
    11  C    3.091602   3.006244   3.205906   2.787614   4.050928
    12  O    4.267512   3.728355   3.606020   3.466025   4.810071
    13  N    4.315580   3.157827   2.855162   3.699186   4.054668
    14  H    4.802939   3.911820   3.672354   4.556046   4.694559
    15  H    4.543374   2.771617   2.225880   3.489850   3.542546
    16  Cu   5.631748   4.395974   3.850169   4.564347   5.411160
    17  H    7.577047   7.187875   6.856450   7.441134   8.166076
    18  H    9.171470   8.882034   8.522665   8.898914   9.933762
    19  H   10.399037   9.788735   9.289282   9.941511  10.795742
    20  C    9.479510   9.060624   8.650671   9.204216  10.075935
    21  C    8.509071   7.873620   7.419225   8.143425   8.844719
    22  H   10.231957   9.341721   8.773839   9.773120  10.215356
    23  C    9.265462   8.541181   8.058068   8.973812   9.422535
    24  H    8.844345   7.966817   7.460194   8.507693   8.778397
    25  O    9.269980   8.317377   7.721304   8.272680   9.347987
    26  C    8.327198   7.249798   6.632445   7.497556   8.215133
    27  H    9.806284   9.620287   9.292113   9.791572  10.619367
    28  N    7.357551   6.030154   5.363305   6.412272   6.935212
    29  C    8.123663   7.126603   6.542108   7.157189   8.152886
    30  O    7.114093   6.158461   5.634637   6.081468   7.207355
    31  H    9.261969   8.381757   7.823277   8.213473   9.423604
    32  H    9.523384   9.078109   8.697792   9.512041   9.949973
    33  Cl   6.469952   4.299306   3.347379   4.467134   5.087297
    34  H    3.038515   2.134558   2.518669   3.048409   2.443304
    35  H    3.030417   3.463254   3.810023   3.779757   4.278929
    36  O    2.455521   3.340955   3.860246   2.817715   4.239823
    37  H    3.234961   4.027497   4.453591   3.330378   4.926520
    38  H    7.529245   6.719091   6.226702   6.924950   7.719259
    39  H    7.803747   6.141092   5.334973   6.567557   6.974567
    40  H    7.349281   6.139361   5.542122   6.648755   6.983974
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216204   0.000000
    13  N    2.406898   2.634785   0.000000
    14  H    3.171247   3.443553   1.007506   0.000000
    15  H    3.000940   3.204853   1.009830   1.612635   0.000000
    16  Cu   2.775937   2.021725   2.051492   2.624995   2.493271
    17  H    4.982767   4.479662   4.159439   3.835750   4.939653
    18  H    6.320836   5.514665   6.148832   6.071883   6.905356
    19  H    7.537930   6.713077   6.873164   6.670814   7.491446
    20  C    6.695860   5.958549   6.131493   5.906618   6.841935
    21  C    5.801362   5.155092   4.831628   4.532608   5.481767
    22  H    7.681728   7.085995   6.240762   5.756202   6.688825
    23  C    6.807175   6.310947   5.397846   4.860745   5.938049
    24  H    6.565982   6.182889   4.845684   4.214541   5.277789
    25  O    6.186639   5.083343   5.966840   6.196635   6.434210
    26  C    5.455150   4.625501   4.411641   4.356147   4.861587
    27  H    7.198612   6.592550   6.638305   6.293041   7.411012
    28  N    4.684160   4.022371   3.189882   3.146588   3.494022
    29  C    5.068544   4.023197   4.676125   4.908149   5.158043
    30  O    4.028987   2.906171   4.031185   4.473661   4.525046
    31  H    6.176752   5.017149   6.301162   6.651080   6.770099
    32  H    7.229481   6.843820   5.924318   5.289076   6.552738
    33  Cl   4.139669   3.452734   3.403291   4.151072   3.023328
    34  H    3.429539   4.315988   2.548787   2.750284   2.345024
    35  H    2.078096   2.987187   2.085379   2.183388   2.848149
    36  O    1.296899   2.199968   3.597163   4.284741   4.133133
    37  H    1.867031   2.286848   4.273903   5.006472   4.812117
    38  H    4.670631   3.911801   3.832226   3.778431   4.453427
    39  H    5.211580   4.524140   3.593194   3.638561   3.619720
    40  H    4.932977   4.489441   3.115269   2.758839   3.446682
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.357609   0.000000
    18  H    4.732073   2.457098   0.000000
    19  H    5.474557   3.047482   1.758195   0.000000
    20  C    4.870371   2.131782   1.083818   1.086097   0.000000
    21  C    3.767885   1.089009   2.184015   2.170858   1.524592
    22  H    5.407131   3.049023   3.773275   2.606480   2.739932
    23  C    4.742189   2.142030   3.458626   2.804600   2.497721
    24  H    4.503643   2.527055   4.335562   3.808615   3.469922
    25  O    4.030589   3.690218   2.601003   2.883589   2.982907
    26  C    2.937784   2.134918   2.889656   2.811266   2.568190
    27  H    5.623296   2.482653   1.749189   1.755154   1.084493
    28  N    2.059380   2.585161   4.137463   4.222517   3.839636
    29  C    2.774721   2.840133   2.702289   3.200401   2.950145
    30  O    2.034965   3.241530   3.417908   4.287785   3.848315
    31  H    4.301052   4.350217   3.074355   3.653864   3.691128
    32  H    5.470650   2.457601   3.688034   3.152736   2.720689
    33  Cl   2.435133   5.555205   6.641913   7.076609   6.750234
    34  H    4.497854   6.469025   8.558722   9.338766   8.540511
    35  H    3.535297   4.706865   6.617969   7.672528   6.736072
    36  O    4.033262   5.988319   7.141771   8.509685   7.622818
    37  H    4.291351   6.224772   7.052142   8.507487   7.653073
    38  H    2.456394   1.394945   2.603255   3.077423   2.470758
    39  H    2.507767   3.560541   4.910636   4.785896   4.586814
    40  H    2.634209   2.479559   4.470948   4.455449   3.999307
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.162361   0.000000
    23  C    1.526961   1.086539   0.000000
    24  H    2.197916   1.755956   1.085416   0.000000
    25  O    3.166825   4.452849   4.431370   4.996069   0.000000
    26  C    1.547708   2.797891   2.513049   2.762925   2.372443
    27  H    2.138533   2.977166   2.658821   3.676537   4.043157
    28  N    2.484498   3.542630   3.056339   2.753419   3.539774
    29  C    2.539822   4.131687   3.862143   4.220289   1.296258
    30  O    3.321803   5.125565   4.680875   4.883314   2.204536
    31  H    3.980293   5.397812   5.327037   5.882018   0.961560
    32  H    2.148521   1.757535   1.084498   1.745271   5.187227
    33  Cl   5.666752   6.844572   6.446711   6.062446   5.067375
    34  H    7.235212   8.491505   7.603540   6.905750   8.489745
    35  H    5.665800   7.296890   6.294648   5.886496   7.057467
    36  O    6.867184   8.823776   7.918224   7.728885   7.143714
    37  H    7.052780   9.092540   8.232637   8.149515   6.957930
    38  H    1.372320   3.253887   2.645498   2.885135   2.675530
    39  H    3.303628   3.940592   3.675322   3.267214   3.861059
    40  H    2.493212   3.253383   2.621963   2.033366   4.349193
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.490489   0.000000
    28  N    1.474629   4.612437   0.000000
    29  C    1.508092   3.980389   2.383138   0.000000
    30  O    2.387697   4.780645   2.635794   1.216560   0.000000
    31  H    3.213594   4.695473   4.222408   1.867732   2.296215
    32  H    3.456509   2.427991   3.985091   4.672103   5.429654
    33  Cl   4.376291   7.649424   3.391461   4.096026   3.434782
    34  H    6.933878   8.916217   5.646285   7.206893   6.464187
    35  H    5.711794   6.996770   4.802881   5.839177   5.104902
    36  O    6.625616   8.052189   5.949615   6.120225   5.034858
    37  H    6.767569   8.122540   6.252309   6.058440   4.924090
    38  H    1.015102   3.272210   1.592726   1.596011   2.074984
    39  H    2.058889   5.416000   1.009775   2.844839   3.105630
    40  H    2.053473   4.579184   1.007126   3.229247   3.506300
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.036322   0.000000
    33  Cl   5.199142   7.358159   0.000000
    34  H    8.758922   7.976969   5.110279   0.000000
    35  H    7.287498   6.506448   5.230794   2.497718   0.000000
    36  O    7.018496   8.250102   5.237818   3.962607   2.651751
    37  H    6.708887   8.584880   5.421144   4.876893   3.505799
    38  H    3.354372   3.383122   4.390546   6.346855   4.872575
    39  H    4.524474   4.683752   2.999246   5.901706   5.443840
    40  H    5.087283   3.456651   4.071848   5.402178   4.613490
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961496   0.000000
    38  H    5.792683   5.949873   0.000000
    39  H    6.497917   6.798496   2.493781   0.000000
    40  H    6.187653   6.611465   2.033143   1.611832   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.429644   -1.092053   -0.106853
      2          6           0       -3.844638   -0.880467   -0.688076
      3          6           0       -4.897425   -1.761878   -0.025998
      4          1           0       -4.596709   -2.805425   -0.030186
      5          1           0       -5.828684   -1.681120   -0.577328
      6          1           0       -5.087990   -1.465304    0.998422
      7          6           0       -4.259889    0.587632   -0.693249
      8          1           0       -3.522581    1.231860   -1.164211
      9          1           0       -4.426529    0.952022    0.316994
     10          1           0       -5.189209    0.703336   -1.240293
     11          6           0       -2.183795   -0.430420    1.227925
     12          8           0       -1.217427    0.277123    1.439271
     13          7           0       -1.368442   -0.637061   -1.027215
     14          1           0       -1.015750   -1.424231   -1.547830
     15          1           0       -1.748355    0.003275   -1.709411
     16         29           0        0.092546    0.456580   -0.090153
     17          1           0        2.416623   -1.960830    0.078161
     18          1           0        4.047064   -1.324321    1.802647
     19          1           0        5.296536   -1.103089    0.585632
     20          6           0        4.388196   -1.647795    0.826094
     21          6           0        3.328292   -1.466908   -0.254769
     22          1           0        4.724764   -1.671663   -1.892983
     23          6           0        3.794947   -2.119930   -1.553771
     24          1           0        3.073256   -2.041936   -2.360745
     25          8           0        3.776336    1.223453    1.354576
     26          6           0        2.965089    0.014290   -0.518466
     27          1           0        4.639733   -2.700150    0.899597
     28          7           0        1.720323    0.110399   -1.303227
     29          6           0        2.715146    0.781058    0.755872
     30          8           0        1.592744    0.972641    1.184276
     31          1           0        3.542748    1.686768    2.164129
     32          1           0        3.971960   -3.176589   -1.385622
     33         17           0       -0.498420    2.652481   -0.961161
     34          1           0       -3.752625   -1.214076   -1.719344
     35          1           0       -2.286283   -2.153688    0.071065
     36          8           0       -3.058693   -0.696501    2.147545
     37          1           0       -2.825673   -0.262083    2.973049
     38          1           0        2.321631   -0.571060    0.004755
     39          1           0        1.749338    0.911849   -1.916808
     40          1           0        1.621504   -0.694818   -1.900022
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5524380      0.1848764      0.1721026
 Leave Link  202 at Thu Jul 29 09:10:39 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.6006609941 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2713
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.39D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       5.53%
 GePol: Cavity surface area                          =    369.607 Ang**2
 GePol: Cavity volume                                =    399.828 Ang**3
 Leave Link  301 at Thu Jul 29 09:10:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.97D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 09:10:40 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 09:10:40 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.56336048743    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul 29 09:10:44 2021, MaxMem=  4294967296 cpu:        68.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22081107.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for   2705.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   2314   1320.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.99D-15 for   2705.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.81D-12 for   2267   2262.
 E= -2903.33485590632    
 DIIS: error= 5.08D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.33485590632     IErMin= 1 ErrMin= 5.08D-02
 ErrMax= 5.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D+01 BMatP= 1.61D+01
 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.229 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 GapD=    0.306 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=2.57D-02 MaxDP=6.26D+00              OVMax= 7.52D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.20D-03    CP:  1.06D+00
 E= -2903.96042996673     Delta-E=       -0.625574060410 Rises=F Damp=T
 DIIS: error= 1.99D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2903.96042996673     IErMin= 2 ErrMin= 1.99D-02
 ErrMax= 1.99D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D+00 BMatP= 1.61D+01
 IDIUse=3 WtCom= 8.01D-01 WtEn= 1.99D-01
 Coeff-Com: -0.397D+00 0.140D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.318D+00 0.132D+01
 Gap=     0.377 Goal=   None    Shift=    0.000
 Gap=     0.085 Goal=   None    Shift=    0.000
 RMSDP=8.05D-03 MaxDP=2.07D+00 DE=-6.26D-01 OVMax= 9.03D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.32D-03    CP:  9.31D-01  4.65D-01
 E= -2904.81801884034     Delta-E=       -0.857588873618 Rises=F Damp=F
 DIIS: error= 7.94D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2904.81801884034     IErMin= 3 ErrMin= 7.94D-03
 ErrMax= 7.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-01 BMatP= 3.09D+00
 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.94D-02
 Coeff-Com:  0.618D-01 0.104D+00 0.835D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.569D-01 0.953D-01 0.848D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.217 Goal=   None    Shift=    0.000
 RMSDP=2.97D-03 MaxDP=5.17D-01 DE=-8.58D-01 OVMax= 9.90D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.14D-03    CP:  8.85D-01  2.55D-01  8.65D-01
 E= -2904.87892036339     Delta-E=       -0.060901523042 Rises=F Damp=F
 DIIS: error= 5.27D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2904.87892036339     IErMin= 4 ErrMin= 5.27D-03
 ErrMax= 5.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-01 BMatP= 4.32D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02
 Coeff-Com:  0.781D-04 0.672D-02 0.368D+00 0.625D+00
 Coeff-En:   0.000D+00 0.000D+00 0.165D+00 0.835D+00
 Coeff:      0.740D-04 0.636D-02 0.357D+00 0.636D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=8.35D-04 MaxDP=1.80D-01 DE=-6.09D-02 OVMax= 3.72D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.86D-04    CP:  8.91D-01  2.46D-01  9.25D-01  7.50D-01
 E= -2904.90270733064     Delta-E=       -0.023786967254 Rises=F Damp=F
 DIIS: error= 1.89D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2904.90270733064     IErMin= 5 ErrMin= 1.89D-03
 ErrMax= 1.89D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-02 BMatP= 1.51D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02
 Coeff-Com: -0.313D-01 0.404D-01 0.949D-01 0.268D+00 0.628D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.307D-01 0.397D-01 0.931D-01 0.263D+00 0.635D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.67D-04 MaxDP=1.06D-01 DE=-2.38D-02 OVMax= 1.15D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.04D-04    CP:  8.87D-01  2.96D-01  9.13D-01  7.91D-01  8.37D-01
 E= -2904.90527299717     Delta-E=       -0.002565666533 Rises=F Damp=F
 DIIS: error= 6.78D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2904.90527299717     IErMin= 6 ErrMin= 6.78D-04
 ErrMax= 6.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-03 BMatP= 1.58D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.78D-03
 Coeff-Com: -0.208D-01 0.274D-01-0.327D-02 0.344D-01 0.257D+00 0.705D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.207D-01 0.272D-01-0.325D-02 0.342D-01 0.256D+00 0.707D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=2.13D-02 DE=-2.57D-03 OVMax= 1.24D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  8.88D-01  3.12D-01  9.13D-01  8.18D-01  9.38D-01
                    CP:  1.07D+00
 E= -2904.90579853762     Delta-E=       -0.000525540449 Rises=F Damp=F
 DIIS: error= 3.81D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2904.90579853762     IErMin= 7 ErrMin= 3.81D-04
 ErrMax= 3.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 1.84D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03
 Coeff-Com:  0.151D-02-0.254D-02-0.252D-01-0.626D-01-0.112D+00 0.171D+00
 Coeff-Com:  0.103D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.150D-02-0.253D-02-0.251D-01-0.624D-01-0.112D+00 0.170D+00
 Coeff:      0.103D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.31D-04 MaxDP=1.92D-02 DE=-5.26D-04 OVMax= 1.20D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.88D-05    CP:  8.89D-01  3.25D-01  9.13D-01  8.25D-01  1.01D+00
                    CP:  1.28D+00  1.43D+00
 E= -2904.90597168946     Delta-E=       -0.000173151838 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2904.90597168946     IErMin= 8 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 2.33D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com:  0.330D-02-0.463D-02-0.573D-02-0.215D-01-0.668D-01-0.447D-01
 Coeff-Com:  0.353D+00 0.787D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.329D-02-0.463D-02-0.572D-02-0.215D-01-0.667D-01-0.446D-01
 Coeff:      0.352D+00 0.787D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.27D-05 MaxDP=1.26D-02 DE=-1.73D-04 OVMax= 3.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.47D-05    CP:  8.89D-01  3.28D-01  9.12D-01  8.24D-01  1.02D+00
                    CP:  1.34D+00  1.52D+00  1.11D+00
 E= -2904.90599175858     Delta-E=       -0.000020069118 Rises=F Damp=F
 DIIS: error= 4.69D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2904.90599175858     IErMin= 9 ErrMin= 4.69D-05
 ErrMax= 4.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 3.81D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.625D-03 0.114D-02 0.325D-02 0.665D-02 0.734D-02-0.315D-01
 Coeff-Com: -0.979D-01 0.199D+00 0.913D+00
 Coeff:     -0.625D-03 0.114D-02 0.325D-02 0.665D-02 0.734D-02-0.315D-01
 Coeff:     -0.979D-01 0.199D+00 0.913D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=4.78D-03 DE=-2.01D-05 OVMax= 1.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.55D-06    CP:  8.89D-01  3.28D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.33D+00  1.60D+00  1.36D+00  1.16D+00
 E= -2904.90599554099     Delta-E=       -0.000003782413 Rises=F Damp=F
 DIIS: error= 2.57D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2904.90599554099     IErMin=10 ErrMin= 2.57D-05
 ErrMax= 2.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.553D-03 0.869D-03 0.152D-02 0.338D-02 0.276D-02-0.106D-01
 Coeff-Com: -0.469D-01-0.385D-01 0.856D-01 0.100D+01
 Coeff:     -0.553D-03 0.869D-03 0.152D-02 0.338D-02 0.276D-02-0.106D-01
 Coeff:     -0.469D-01-0.385D-01 0.856D-01 0.100D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=2.09D-03 DE=-3.78D-06 OVMax= 6.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.87D-06    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.34D+00  1.63D+00  1.43D+00  1.30D+00  1.32D+00
 E= -2904.90599645643     Delta-E=       -0.000000915440 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2904.90599645643     IErMin=11 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 2.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.851D-05-0.255D-04 0.227D-03 0.351D-03-0.114D-02-0.133D-02
 Coeff-Com:  0.118D-02-0.452D-01-0.137D+00 0.412D+00 0.771D+00
 Coeff:     -0.851D-05-0.255D-04 0.227D-03 0.351D-03-0.114D-02-0.133D-02
 Coeff:      0.118D-02-0.452D-01-0.137D+00 0.412D+00 0.771D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.00D-06 MaxDP=9.42D-04 DE=-9.15D-07 OVMax= 2.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.45D+00  1.36D+00  1.45D+00
                    CP:  1.24D+00
 E= -2904.90599664275     Delta-E=       -0.000000186320 Rises=F Damp=F
 DIIS: error= 9.44D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2904.90599664275     IErMin=12 ErrMin= 9.44D-06
 ErrMax= 9.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 3.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.626D-04-0.125D-03-0.135D-03 0.823D-03 0.243D-02
 Coeff-Com:  0.206D-02-0.123D-01-0.291D-01-0.272D-01 0.148D+00 0.915D+00
 Coeff:      0.300D-04-0.626D-04-0.125D-03-0.135D-03 0.823D-03 0.243D-02
 Coeff:      0.206D-02-0.123D-01-0.291D-01-0.272D-01 0.148D+00 0.915D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=2.66D-04 DE=-1.86D-07 OVMax= 1.30D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.37D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.46D+00  1.38D+00  1.48D+00
                    CP:  1.30D+00  1.32D+00
 E= -2904.90599672753     Delta-E=       -0.000000084779 Rises=F Damp=F
 DIIS: error= 8.61D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2904.90599672753     IErMin=13 ErrMin= 8.61D-06
 ErrMax= 8.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 9.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.770D-06 0.269D-06-0.117D-03-0.986D-04 0.101D-02 0.183D-02
 Coeff-Com: -0.534D-03 0.421D-02 0.247D-01-0.111D+00-0.159D+00 0.377D+00
 Coeff-Com:  0.862D+00
 Coeff:      0.770D-06 0.269D-06-0.117D-03-0.986D-04 0.101D-02 0.183D-02
 Coeff:     -0.534D-03 0.421D-02 0.247D-01-0.111D+00-0.159D+00 0.377D+00
 Coeff:      0.862D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.38D-07 MaxDP=1.70D-04 DE=-8.48D-08 OVMax= 1.29D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.46D+00  1.39D+00  1.50D+00
                    CP:  1.39D+00  1.58D+00  1.28D+00
 E= -2904.90599679472     Delta-E=       -0.000000067186 Rises=F Damp=F
 DIIS: error= 7.22D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2904.90599679472     IErMin=14 ErrMin= 7.22D-06
 ErrMax= 7.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 4.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-05 0.422D-05 0.396D-05-0.434D-04-0.471D-03-0.909D-03
 Coeff-Com: -0.137D-03 0.677D-02 0.150D-01-0.117D-01-0.991D-01-0.332D+00
 Coeff-Com:  0.186D+00 0.124D+01
 Coeff:      0.257D-05 0.422D-05 0.396D-05-0.434D-04-0.471D-03-0.909D-03
 Coeff:     -0.137D-03 0.677D-02 0.150D-01-0.117D-01-0.991D-01-0.332D+00
 Coeff:      0.186D+00 0.124D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=9.63D-07 MaxDP=9.76D-05 DE=-6.72D-08 OVMax= 1.80D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.94D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.46D+00  1.39D+00  1.50D+00
                    CP:  1.47D+00  1.82D+00  1.61D+00  1.80D+00
 E= -2904.90599687146     Delta-E=       -0.000000076744 Rises=F Damp=F
 DIIS: error= 5.90D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2904.90599687146     IErMin=15 ErrMin= 5.90D-06
 ErrMax= 5.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D-05-0.100D-04 0.845D-04 0.191D-04-0.121D-02-0.197D-02
 Coeff-Com:  0.138D-02-0.314D-02-0.233D-01 0.100D+00 0.135D+00-0.401D+00
 Coeff-Com: -0.779D+00 0.185D+00 0.179D+01
 Coeff:      0.837D-05-0.100D-04 0.845D-04 0.191D-04-0.121D-02-0.197D-02
 Coeff:      0.138D-02-0.314D-02-0.233D-01 0.100D+00 0.135D+00-0.401D+00
 Coeff:     -0.779D+00 0.185D+00 0.179D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=1.61D-04 DE=-7.67D-08 OVMax= 3.10D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.84D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.47D+00  1.40D+00  1.50D+00
                    CP:  1.52D+00  2.11D+00  2.19D+00  2.98D+00  2.51D+00
 E= -2904.90599697241     Delta-E=       -0.000000100945 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2904.90599697241     IErMin=16 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05-0.339D-05 0.497D-04 0.770D-04-0.134D-04-0.227D-04
 Coeff-Com:  0.777D-03-0.607D-02-0.185D-01 0.516D-01 0.127D+00 0.690D-01
 Coeff-Com: -0.456D+00-0.847D+00 0.724D+00 0.136D+01
 Coeff:     -0.105D-05-0.339D-05 0.497D-04 0.770D-04-0.134D-04-0.227D-04
 Coeff:      0.777D-03-0.607D-02-0.185D-01 0.516D-01 0.127D+00 0.690D-01
 Coeff:     -0.456D+00-0.847D+00 0.724D+00 0.136D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.16D-04 DE=-1.01D-07 OVMax= 3.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.08D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.47D+00  1.40D+00  1.50D+00
                    CP:  1.56D+00  2.28D+00  2.49D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2904.90599703390     Delta-E=       -0.000000061494 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2904.90599703390     IErMin=17 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-05 0.207D-05-0.460D-04-0.256D-04 0.597D-03 0.108D-02
 Coeff-Com: -0.174D-03 0.134D-03 0.632D-02-0.429D-01-0.370D-01 0.237D+00
 Coeff-Com:  0.316D+00-0.323D+00-0.816D+00 0.358D+00 0.130D+01
 Coeff:     -0.310D-05 0.207D-05-0.460D-04-0.256D-04 0.597D-03 0.108D-02
 Coeff:     -0.174D-03 0.134D-03 0.632D-02-0.429D-01-0.370D-01 0.237D+00
 Coeff:      0.316D+00-0.323D+00-0.816D+00 0.358D+00 0.130D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=8.89D-07 MaxDP=1.02D-04 DE=-6.15D-08 OVMax= 1.96D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.47D+00  1.40D+00  1.49D+00
                    CP:  1.59D+00  2.34D+00  2.58D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.76D+00
 E= -2904.90599705379     Delta-E=       -0.000000019887 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2904.90599705379     IErMin=18 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-10 BMatP= 3.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-05 0.229D-05-0.167D-04-0.100D-04 0.137D-03 0.192D-03
 Coeff-Com: -0.389D-03 0.162D-02 0.644D-02-0.222D-01-0.403D-01 0.313D-01
 Coeff-Com:  0.171D+00 0.135D+00-0.304D+00-0.266D+00 0.185D+00 0.110D+01
 Coeff:     -0.141D-05 0.229D-05-0.167D-04-0.100D-04 0.137D-03 0.192D-03
 Coeff:     -0.389D-03 0.162D-02 0.644D-02-0.222D-01-0.403D-01 0.313D-01
 Coeff:      0.171D+00 0.135D+00-0.304D+00-0.266D+00 0.185D+00 0.110D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=3.57D-07 MaxDP=4.29D-05 DE=-1.99D-08 OVMax= 5.64D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.47D+00  1.40D+00  1.48D+00
                    CP:  1.59D+00  2.34D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  1.49D+00
 E= -2904.90599705683     Delta-E=       -0.000000003041 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2904.90599705683     IErMin=19 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 9.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.479D-06 0.121D-05 0.914D-05 0.859D-05-0.105D-03-0.236D-03
 Coeff-Com: -0.128D-03 0.244D-03-0.707D-04 0.586D-02 0.923D-04-0.510D-01
 Coeff-Com: -0.415D-01 0.997D-01 0.148D+00-0.138D+00-0.301D+00 0.217D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.479D-06 0.121D-05 0.914D-05 0.859D-05-0.105D-03-0.236D-03
 Coeff:     -0.128D-03 0.244D-03-0.707D-04 0.586D-02 0.923D-04-0.510D-01
 Coeff:     -0.415D-01 0.997D-01 0.148D+00-0.138D+00-0.301D+00 0.217D+00
 Coeff:      0.106D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=2.15D-05 DE=-3.04D-09 OVMax= 2.60D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.41D-08    CP:  8.89D-01  3.29D-01  9.12D-01  8.23D-01  1.02D+00
                    CP:  1.35D+00  1.64D+00  1.47D+00  1.40D+00  1.48D+00
                    CP:  1.58D+00  2.33D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.09D+00  1.76D+00  1.45D+00
 E= -2904.90599705781     Delta-E=       -0.000000000980 Rises=F Damp=F
 DIIS: error= 8.85D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.90599705781     IErMin=20 ErrMin= 8.85D-07
 ErrMax= 8.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 4.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.676D-06-0.968D-06 0.645D-05 0.229D-05-0.472D-04-0.670D-04
 Coeff-Com:  0.181D-03-0.392D-03-0.195D-02 0.691D-02 0.141D-01-0.978D-02
 Coeff-Com: -0.577D-01-0.591D-01 0.105D+00 0.117D+00-0.582D-01-0.452D+00
 Coeff-Com: -0.815D-01 0.148D+01
 Coeff:      0.676D-06-0.968D-06 0.645D-05 0.229D-05-0.472D-04-0.670D-04
 Coeff:      0.181D-03-0.392D-03-0.195D-02 0.691D-02 0.141D-01-0.978D-02
 Coeff:     -0.577D-01-0.591D-01 0.105D+00 0.117D+00-0.582D-01-0.452D+00
 Coeff:     -0.815D-01 0.148D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.90D-05 DE=-9.80D-10 OVMax= 2.63D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2904.90599705857     Delta-E=       -0.000000000763 Rises=F Damp=F
 DIIS: error= 7.12D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.90599705857     IErMin=20 ErrMin= 7.12D-07
 ErrMax= 7.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-06-0.400D-05-0.362D-05 0.616D-04 0.162D-03 0.152D-03
 Coeff-Com: -0.203D-03-0.482D-03-0.284D-02 0.384D-02 0.329D-01 0.171D-01
 Coeff-Com: -0.828D-01-0.833D-01 0.122D+00 0.201D+00-0.241D+00-0.812D+00
 Coeff-Com:  0.366D+00 0.148D+01
 Coeff:     -0.265D-06-0.400D-05-0.362D-05 0.616D-04 0.162D-03 0.152D-03
 Coeff:     -0.203D-03-0.482D-03-0.284D-02 0.384D-02 0.329D-01 0.171D-01
 Coeff:     -0.828D-01-0.833D-01 0.122D+00 0.201D+00-0.241D+00-0.812D+00
 Coeff:      0.366D+00 0.148D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.15D-05 DE=-7.63D-10 OVMax= 3.24D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.51D-07    CP:  1.00D+00
 E= -2904.90599705946     Delta-E=       -0.000000000891 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.90599705946     IErMin=20 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.857D-05-0.769D-05 0.394D-04 0.107D-03-0.454D-04 0.357D-03
 Coeff-Com:  0.136D-02-0.722D-02-0.109D-01 0.181D-01 0.559D-01 0.283D-01
 Coeff-Com: -0.113D+00-0.721D-01 0.105D+00 0.341D+00-0.170D+00-0.115D+01
 Coeff-Com:  0.338D+00 0.163D+01
 Coeff:     -0.857D-05-0.769D-05 0.394D-04 0.107D-03-0.454D-04 0.357D-03
 Coeff:      0.136D-02-0.722D-02-0.109D-01 0.181D-01 0.559D-01 0.283D-01
 Coeff:     -0.113D+00-0.721D-01 0.105D+00 0.341D+00-0.170D+00-0.115D+01
 Coeff:      0.338D+00 0.163D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.03D-05 DE=-8.91D-10 OVMax= 3.84D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.32D-08    CP:  1.00D+00  2.02D+00
 E= -2904.90599706024     Delta-E=       -0.000000000783 Rises=F Damp=F
 DIIS: error= 2.82D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.90599706024     IErMin=20 ErrMin= 2.82D-07
 ErrMax= 2.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 1.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-06-0.272D-04-0.781D-04-0.125D-03 0.131D-03 0.655D-03
 Coeff-Com:  0.748D-03-0.436D-02-0.178D-01-0.327D-02 0.514D-01 0.431D-01
 Coeff-Com: -0.836D-01-0.123D+00 0.190D+00 0.525D+00-0.346D+00-0.990D+00
 Coeff-Com:  0.184D+00 0.157D+01
 Coeff:      0.383D-06-0.272D-04-0.781D-04-0.125D-03 0.131D-03 0.655D-03
 Coeff:      0.748D-03-0.436D-02-0.178D-01-0.327D-02 0.514D-01 0.431D-01
 Coeff:     -0.836D-01-0.123D+00 0.190D+00 0.525D+00-0.346D+00-0.990D+00
 Coeff:      0.184D+00 0.157D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=1.78D-05 DE=-7.83D-10 OVMax= 3.24D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.03D-08    CP:  1.00D+00  2.81D+00  2.35D+00
 E= -2904.90599706054     Delta-E=       -0.000000000300 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.90599706054     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-12 BMatP= 4.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-05-0.642D-07 0.174D-05-0.106D-03-0.108D-03 0.856D-03
 Coeff-Com:  0.134D-02-0.443D-03-0.637D-02-0.107D-01 0.137D-01 0.206D-01
 Coeff-Com: -0.103D-01-0.869D-01 0.182D-01 0.299D+00-0.505D-01-0.453D+00
 Coeff-Com: -0.718D-01 0.134D+01
 Coeff:      0.822D-05-0.642D-07 0.174D-05-0.106D-03-0.108D-03 0.856D-03
 Coeff:      0.134D-02-0.443D-03-0.637D-02-0.107D-01 0.137D-01 0.206D-01
 Coeff:     -0.103D-01-0.869D-01 0.182D-01 0.299D+00-0.505D-01-0.453D+00
 Coeff:     -0.718D-01 0.134D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=5.41D-08 MaxDP=5.93D-06 DE=-3.00D-10 OVMax= 1.20D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  3.00D+00  2.90D+00  1.30D+00
 E= -2904.90599706062     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.90599706062     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 9.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.576D-05 0.312D-04-0.524D-04-0.248D-03 0.570D-03 0.167D-02
 Coeff-Com:  0.109D-02-0.409D-02-0.103D-01 0.191D-02 0.191D-01 0.134D-01
 Coeff-Com: -0.585D-01-0.836D-01 0.150D+00 0.160D+00-0.159D+00-0.313D+00
 Coeff-Com:  0.334D+00 0.946D+00
 Coeff:      0.576D-05 0.312D-04-0.524D-04-0.248D-03 0.570D-03 0.167D-02
 Coeff:      0.109D-02-0.409D-02-0.103D-01 0.191D-02 0.191D-01 0.134D-01
 Coeff:     -0.585D-01-0.836D-01 0.150D+00 0.160D+00-0.159D+00-0.313D+00
 Coeff:      0.334D+00 0.946D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=3.96D-06 DE=-8.00D-11 OVMax= 2.95D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  3.00D+00  2.99D+00  1.34D+00  1.46D+00
 E= -2904.90599706058     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 9.71D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2904.90599706062     IErMin=20 ErrMin= 9.71D-09
 ErrMax= 9.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-13 BMatP= 1.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D-05 0.246D-04-0.162D-05-0.112D-03 0.111D-03 0.759D-03
 Coeff-Com:  0.456D-03-0.168D-02-0.283D-02 0.281D-02 0.707D-02-0.499D-02
 Coeff-Com: -0.308D-01 0.550D-02 0.542D-01 0.182D-01-0.805D-01-0.122D+00
 Coeff-Com:  0.283D+00 0.871D+00
 Coeff:      0.600D-05 0.246D-04-0.162D-05-0.112D-03 0.111D-03 0.759D-03
 Coeff:      0.456D-03-0.168D-02-0.283D-02 0.281D-02 0.707D-02-0.499D-02
 Coeff:     -0.308D-01 0.550D-02 0.542D-01 0.182D-01-0.805D-01-0.122D+00
 Coeff:      0.283D+00 0.871D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=4.82D-09 MaxDP=9.47D-07 DE= 4.09D-11 OVMax= 7.40D-07

 Error on total polarization charges =  0.01699
 SCF Done:  E(UBHandHLYP) =  -2904.90599706     A.U. after   26 cycles
            NFock= 26  Conv=0.48D-08     -V/T= 2.0013
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.901018449937D+03 PE=-1.121422964435D+04 EE= 3.237704536363D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 29 09:23:30 2021, MaxMem=  4294967296 cpu:     12202.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.99362009D+02


 **** Warning!!: The largest beta MO coefficient is  0.98724227D+02

 Leave Link  801 at Thu Jul 29 09:23:30 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 09:23:31 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 09:23:31 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 09:38:01 2021, MaxMem=  4294967296 cpu:     13908.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+02 1.77D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.50D+01 6.44D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.96D-01 1.24D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.98D-03 5.16D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 7.06D-05 5.11D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.91D-07 6.41D-05.
    111 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.74D-09 4.55D-06.
     42 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.46D-11 3.97D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.57D-13 2.88D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-14 8.54D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.50D-16 1.72D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   881 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      220.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 10:59:46 2021, MaxMem=  4294967296 cpu:     78461.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.39031-102.73196 -39.76517 -34.84413 -34.84313
 Alpha  occ. eigenvalues --  -34.80736 -19.77509 -19.77265 -19.73772 -19.73493
 Alpha  occ. eigenvalues --  -14.87218 -14.86059 -10.79295 -10.78338 -10.66987
 Alpha  occ. eigenvalues --  -10.65611 -10.64385 -10.61371 -10.58933 -10.58644
 Alpha  occ. eigenvalues --  -10.57890 -10.57404  -9.80833  -7.45759  -7.45623
 Alpha  occ. eigenvalues --   -7.45622  -4.79420  -3.24462  -3.24303  -3.17219
 Alpha  occ. eigenvalues --   -1.32613  -1.32489  -1.23070  -1.22710  -1.12990
 Alpha  occ. eigenvalues --   -1.08874  -0.98521  -0.94214  -0.88671  -0.86220
 Alpha  occ. eigenvalues --   -0.84601  -0.81312  -0.80352  -0.78818  -0.76081
 Alpha  occ. eigenvalues --   -0.71234  -0.70217  -0.68374  -0.67961  -0.65808
 Alpha  occ. eigenvalues --   -0.64243  -0.62089  -0.61298  -0.60590  -0.59951
 Alpha  occ. eigenvalues --   -0.59508  -0.58481  -0.58109  -0.57082  -0.56065
 Alpha  occ. eigenvalues --   -0.55447  -0.55104  -0.53893  -0.53462  -0.52902
 Alpha  occ. eigenvalues --   -0.52653  -0.50637  -0.50105  -0.48862  -0.48175
 Alpha  occ. eigenvalues --   -0.47787  -0.46930  -0.46196  -0.45368  -0.44997
 Alpha  occ. eigenvalues --   -0.44589  -0.44050  -0.43396  -0.42840  -0.41838
 Alpha  occ. eigenvalues --   -0.41484  -0.40409  -0.39335  -0.34354  -0.33231
 Alpha  occ. eigenvalues --   -0.33132  -0.32331
 Alpha virt. eigenvalues --   -0.00663   0.00113   0.00661   0.01383   0.01613
 Alpha virt. eigenvalues --    0.02051   0.02523   0.02964   0.03424   0.03738
 Alpha virt. eigenvalues --    0.04353   0.04550   0.05043   0.05231   0.05975
 Alpha virt. eigenvalues --    0.06352   0.06658   0.06922   0.07420   0.07779
 Alpha virt. eigenvalues --    0.08102   0.08401   0.08754   0.08988   0.09779
 Alpha virt. eigenvalues --    0.09837   0.10357   0.10413   0.10618   0.10971
 Alpha virt. eigenvalues --    0.11255   0.11721   0.12406   0.12682   0.13146
 Alpha virt. eigenvalues --    0.13334   0.13472   0.13758   0.14066   0.14200
 Alpha virt. eigenvalues --    0.14653   0.14831   0.15253   0.15360   0.15507
 Alpha virt. eigenvalues --    0.15661   0.15974   0.16175   0.16511   0.16822
 Alpha virt. eigenvalues --    0.17055   0.17165   0.17230   0.17469   0.18056
 Alpha virt. eigenvalues --    0.18398   0.18545   0.18833   0.19004   0.19198
 Alpha virt. eigenvalues --    0.19520   0.19913   0.20015   0.20132   0.20368
 Alpha virt. eigenvalues --    0.21243   0.21372   0.21480   0.21750   0.22467
 Alpha virt. eigenvalues --    0.22576   0.22989   0.23239   0.23873   0.24207
 Alpha virt. eigenvalues --    0.24407   0.24788   0.25516   0.25876   0.25951
 Alpha virt. eigenvalues --    0.26311   0.26638   0.27116   0.27485   0.27752
 Alpha virt. eigenvalues --    0.28172   0.28809   0.29001   0.29206   0.29294
 Alpha virt. eigenvalues --    0.29384   0.29547   0.30164   0.30413   0.30530
 Alpha virt. eigenvalues --    0.31299   0.31957   0.32329   0.33022   0.33113
 Alpha virt. eigenvalues --    0.33810   0.33852   0.34431   0.34743   0.35121
 Alpha virt. eigenvalues --    0.35460   0.36295   0.36571   0.36637   0.37213
 Alpha virt. eigenvalues --    0.37283   0.37982   0.38123   0.38342   0.39254
 Alpha virt. eigenvalues --    0.39548   0.40313   0.40781   0.40908   0.41380
 Alpha virt. eigenvalues --    0.42251   0.42808   0.43100   0.43511   0.43844
 Alpha virt. eigenvalues --    0.44746   0.45544   0.45956   0.46749   0.47340
 Alpha virt. eigenvalues --    0.48434   0.48693   0.49685   0.50150   0.50479
 Alpha virt. eigenvalues --    0.50859   0.52171   0.52684   0.53450   0.53986
 Alpha virt. eigenvalues --    0.54275   0.54534   0.55900   0.56532   0.57952
 Alpha virt. eigenvalues --    0.58366   0.58842   0.59073   0.59917   0.60524
 Alpha virt. eigenvalues --    0.60964   0.61393   0.62038   0.62694   0.63460
 Alpha virt. eigenvalues --    0.64068   0.64128   0.65012   0.66461   0.67567
 Alpha virt. eigenvalues --    0.69063   0.70259   0.70944   0.71248   0.71451
 Alpha virt. eigenvalues --    0.72146   0.72584   0.73299   0.73344   0.73964
 Alpha virt. eigenvalues --    0.74727   0.74918   0.75349   0.75840   0.76025
 Alpha virt. eigenvalues --    0.76859   0.77073   0.77526   0.77948   0.79081
 Alpha virt. eigenvalues --    0.79334   0.80358   0.80857   0.81048   0.82009
 Alpha virt. eigenvalues --    0.82631   0.83446   0.83776   0.84501   0.85011
 Alpha virt. eigenvalues --    0.85440   0.85993   0.87241   0.88471   0.88814
 Alpha virt. eigenvalues --    0.89598   0.89915   0.92304   0.92719   0.94854
 Alpha virt. eigenvalues --    0.97325   0.97494   0.99023   1.00668   1.01730
 Alpha virt. eigenvalues --    1.02942   1.04050   1.04821   1.06940   1.07288
 Alpha virt. eigenvalues --    1.08958   1.10037   1.10859   1.11643   1.12915
 Alpha virt. eigenvalues --    1.14744   1.16124   1.16630   1.17993   1.18753
 Alpha virt. eigenvalues --    1.18845   1.20438   1.22128   1.22720   1.25382
 Alpha virt. eigenvalues --    1.25744   1.26209   1.26226   1.27084   1.28779
 Alpha virt. eigenvalues --    1.29589   1.29970   1.31653   1.32431   1.33266
 Alpha virt. eigenvalues --    1.35406   1.36114   1.37678   1.38151   1.39747
 Alpha virt. eigenvalues --    1.41965   1.43457   1.45568   1.46506   1.47778
 Alpha virt. eigenvalues --    1.49102   1.51257   1.52394   1.54508   1.54629
 Alpha virt. eigenvalues --    1.55514   1.55813   1.57080   1.57471   1.57840
 Alpha virt. eigenvalues --    1.59344   1.59838   1.60200   1.61635   1.62926
 Alpha virt. eigenvalues --    1.63247   1.64524   1.65620   1.66478   1.67135
 Alpha virt. eigenvalues --    1.67467   1.68247   1.69073   1.69344   1.69886
 Alpha virt. eigenvalues --    1.70631   1.70766   1.72541   1.73213   1.74190
 Alpha virt. eigenvalues --    1.75494   1.76331   1.76719   1.77465   1.77960
 Alpha virt. eigenvalues --    1.79588   1.79860   1.80957   1.81074   1.83139
 Alpha virt. eigenvalues --    1.84036   1.85147   1.86389   1.87136   1.87939
 Alpha virt. eigenvalues --    1.88766   1.89331   1.90939   1.91420   1.92864
 Alpha virt. eigenvalues --    1.93361   1.94278   1.94626   1.96981   1.97538
 Alpha virt. eigenvalues --    1.99615   2.00132   2.01693   2.02865   2.03335
 Alpha virt. eigenvalues --    2.04636   2.06725   2.07031   2.08350   2.08788
 Alpha virt. eigenvalues --    2.09940   2.11032   2.11979   2.15196   2.15938
 Alpha virt. eigenvalues --    2.16682   2.17815   2.18363   2.19639   2.21863
 Alpha virt. eigenvalues --    2.22077   2.23711   2.25055   2.25633   2.27443
 Alpha virt. eigenvalues --    2.28017   2.29054   2.29415   2.31143   2.31931
 Alpha virt. eigenvalues --    2.33964   2.35243   2.35848   2.36631   2.39406
 Alpha virt. eigenvalues --    2.40116   2.41770   2.44765   2.46363   2.48075
 Alpha virt. eigenvalues --    2.49686   2.50620   2.52979   2.54487   2.55564
 Alpha virt. eigenvalues --    2.58570   2.58900   2.60864   2.62466   2.63398
 Alpha virt. eigenvalues --    2.63554   2.63928   2.64249   2.64730   2.65417
 Alpha virt. eigenvalues --    2.66473   2.66660   2.67808   2.68413   2.69870
 Alpha virt. eigenvalues --    2.70436   2.70922   2.73015   2.74066   2.74930
 Alpha virt. eigenvalues --    2.75388   2.76154   2.76971   2.77339   2.78210
 Alpha virt. eigenvalues --    2.79901   2.81296   2.82049   2.83776   2.84568
 Alpha virt. eigenvalues --    2.85345   2.87216   2.87753   2.88350   2.90302
 Alpha virt. eigenvalues --    2.90445   2.91533   2.92879   2.94711   2.96040
 Alpha virt. eigenvalues --    2.97608   2.98025   2.99530   3.00905   3.04221
 Alpha virt. eigenvalues --    3.06026   3.07359   3.09878   3.10608   3.11628
 Alpha virt. eigenvalues --    3.12173   3.13832   3.14136   3.15893   3.17048
 Alpha virt. eigenvalues --    3.18631   3.21831   3.23057   3.26832   3.28363
 Alpha virt. eigenvalues --    3.29512   3.30622   3.32129   3.33455   3.33764
 Alpha virt. eigenvalues --    3.36424   3.37162   3.40138   3.40276   3.43341
 Alpha virt. eigenvalues --    3.46708   3.47436   3.54866   3.59967   3.63488
 Alpha virt. eigenvalues --    3.71041   3.71733   3.73188   3.75504   3.81372
 Alpha virt. eigenvalues --    3.82800   3.93988   3.94524   3.94820   3.95077
 Alpha virt. eigenvalues --    3.95931   3.98397   3.98722   3.99454   3.99914
 Alpha virt. eigenvalues --    4.01136   4.01662   4.02924   4.03151   4.04067
 Alpha virt. eigenvalues --    4.07007   4.09347   4.11436   4.14525   4.16052
 Alpha virt. eigenvalues --    4.23236   4.24685   4.26461   4.28410   4.37665
 Alpha virt. eigenvalues --    4.40522   4.43910   4.44939   4.46627   4.47672
 Alpha virt. eigenvalues --    4.52152   4.89313   4.90684   4.97783   4.98726
 Alpha virt. eigenvalues --    5.18713   5.21642   5.27627   5.28509   5.45095
 Alpha virt. eigenvalues --    5.46539   5.60230   5.60989   5.84440   5.85315
 Alpha virt. eigenvalues --    6.12179   6.12692   7.61534   7.63778   7.69481
 Alpha virt. eigenvalues --    7.76337   7.78505  10.07725  10.14688  10.17413
 Alpha virt. eigenvalues --   10.31186  24.20448  24.20874  24.24655  24.25955
 Alpha virt. eigenvalues --   24.28180  24.40373  24.40937  24.41951  24.43193
 Alpha virt. eigenvalues --   24.45618  26.31622  26.49614  26.77494  33.00337
 Alpha virt. eigenvalues --   36.10825  36.11566  43.73039  43.75011  43.85692
 Alpha virt. eigenvalues --   50.49002  50.49966  50.60460  50.62091 185.53327
 Alpha virt. eigenvalues --  217.12538 982.32542
  Beta  occ. eigenvalues -- -325.39029-102.73198 -39.73509 -34.80790 -34.80719
  Beta  occ. eigenvalues --  -34.79968 -19.77504 -19.77258 -19.73606 -19.73335
  Beta  occ. eigenvalues --  -14.86984 -14.85840 -10.79305 -10.78342 -10.66990
  Beta  occ. eigenvalues --  -10.65613 -10.64376 -10.61367 -10.58932 -10.58644
  Beta  occ. eigenvalues --  -10.57890 -10.57402  -9.80835  -7.45764  -7.45626
  Beta  occ. eigenvalues --   -7.45624  -4.72733  -3.15192  -3.14089  -3.14048
  Beta  occ. eigenvalues --   -1.32500  -1.32381  -1.22869  -1.22477  -1.12711
  Beta  occ. eigenvalues --   -1.08525  -0.98343  -0.94135  -0.88628  -0.86182
  Beta  occ. eigenvalues --   -0.84602  -0.81300  -0.80348  -0.78764  -0.75909
  Beta  occ. eigenvalues --   -0.71108  -0.70130  -0.67549  -0.65681  -0.65031
  Beta  occ. eigenvalues --   -0.64079  -0.61675  -0.60267  -0.59809  -0.59330
  Beta  occ. eigenvalues --   -0.58152  -0.57785  -0.55978  -0.54629  -0.54303
  Beta  occ. eigenvalues --   -0.53701  -0.52745  -0.52518  -0.52078  -0.51178
  Beta  occ. eigenvalues --   -0.50550  -0.49947  -0.48673  -0.48072  -0.47543
  Beta  occ. eigenvalues --   -0.46918  -0.46277  -0.45336  -0.45025  -0.44367
  Beta  occ. eigenvalues --   -0.44272  -0.43489  -0.43337  -0.42322  -0.41475
  Beta  occ. eigenvalues --   -0.40857  -0.40289  -0.34157  -0.33239  -0.33099
  Beta  occ. eigenvalues --   -0.32475
  Beta virt. eigenvalues --   -0.04292  -0.00628   0.00136   0.00709   0.01395
  Beta virt. eigenvalues --    0.01625   0.02065   0.02543   0.02990   0.03428
  Beta virt. eigenvalues --    0.03762   0.04359   0.04553   0.05048   0.05237
  Beta virt. eigenvalues --    0.05987   0.06358   0.06689   0.06932   0.07432
  Beta virt. eigenvalues --    0.07784   0.08108   0.08413   0.08763   0.08999
  Beta virt. eigenvalues --    0.09812   0.09868   0.10374   0.10426   0.10634
  Beta virt. eigenvalues --    0.11000   0.11265   0.11733   0.12414   0.12693
  Beta virt. eigenvalues --    0.13171   0.13345   0.13496   0.13763   0.14104
  Beta virt. eigenvalues --    0.14214   0.14667   0.14888   0.15285   0.15365
  Beta virt. eigenvalues --    0.15520   0.15675   0.15981   0.16189   0.16526
  Beta virt. eigenvalues --    0.16847   0.17064   0.17234   0.17248   0.17483
  Beta virt. eigenvalues --    0.18092   0.18412   0.18559   0.18847   0.19102
  Beta virt. eigenvalues --    0.19230   0.19573   0.19928   0.20053   0.20149
  Beta virt. eigenvalues --    0.20391   0.21266   0.21394   0.21506   0.21770
  Beta virt. eigenvalues --    0.22532   0.22590   0.23035   0.23260   0.23891
  Beta virt. eigenvalues --    0.24242   0.24445   0.24804   0.25556   0.25908
  Beta virt. eigenvalues --    0.25975   0.26333   0.26655   0.27135   0.27530
  Beta virt. eigenvalues --    0.27790   0.28208   0.28825   0.29029   0.29219
  Beta virt. eigenvalues --    0.29311   0.29451   0.29563   0.30203   0.30441
  Beta virt. eigenvalues --    0.30541   0.31378   0.32023   0.32385   0.33074
  Beta virt. eigenvalues --    0.33141   0.33839   0.33933   0.34453   0.34763
  Beta virt. eigenvalues --    0.35145   0.35488   0.36366   0.36605   0.36676
  Beta virt. eigenvalues --    0.37256   0.37327   0.38031   0.38153   0.38388
  Beta virt. eigenvalues --    0.39283   0.39603   0.40355   0.40806   0.40946
  Beta virt. eigenvalues --    0.41427   0.42303   0.42837   0.43149   0.43539
  Beta virt. eigenvalues --    0.43874   0.44855   0.45592   0.45998   0.46778
  Beta virt. eigenvalues --    0.47380   0.48478   0.48760   0.49716   0.50230
  Beta virt. eigenvalues --    0.50524   0.50892   0.52253   0.52776   0.53519
  Beta virt. eigenvalues --    0.54027   0.54356   0.54585   0.55944   0.56646
  Beta virt. eigenvalues --    0.57996   0.58399   0.58906   0.59102   0.59953
  Beta virt. eigenvalues --    0.60579   0.60997   0.61424   0.62059   0.62755
  Beta virt. eigenvalues --    0.63492   0.64114   0.64145   0.65086   0.66499
  Beta virt. eigenvalues --    0.67649   0.69134   0.70301   0.70965   0.71401
  Beta virt. eigenvalues --    0.71482   0.72164   0.72616   0.73310   0.73426
  Beta virt. eigenvalues --    0.74007   0.74751   0.74966   0.75435   0.75854
  Beta virt. eigenvalues --    0.76046   0.76896   0.77132   0.77548   0.77965
  Beta virt. eigenvalues --    0.79159   0.79387   0.80595   0.80921   0.81073
  Beta virt. eigenvalues --    0.82033   0.82675   0.83575   0.83853   0.84547
  Beta virt. eigenvalues --    0.85116   0.85502   0.86003   0.87266   0.88489
  Beta virt. eigenvalues --    0.88847   0.89629   0.89951   0.92385   0.92793
  Beta virt. eigenvalues --    0.94938   0.97401   0.97542   0.99103   1.00815
  Beta virt. eigenvalues --    1.01824   1.03011   1.04302   1.04877   1.06957
  Beta virt. eigenvalues --    1.07446   1.09010   1.10088   1.11029   1.11676
  Beta virt. eigenvalues --    1.13001   1.14778   1.16149   1.16894   1.18014
  Beta virt. eigenvalues --    1.18788   1.18875   1.20474   1.22311   1.22807
  Beta virt. eigenvalues --    1.25451   1.25794   1.26241   1.26369   1.27167
  Beta virt. eigenvalues --    1.28870   1.29652   1.30004   1.31686   1.32467
  Beta virt. eigenvalues --    1.33329   1.35482   1.36146   1.37898   1.38422
  Beta virt. eigenvalues --    1.39883   1.42192   1.43552   1.45665   1.46542
  Beta virt. eigenvalues --    1.47834   1.49159   1.51299   1.52546   1.54576
  Beta virt. eigenvalues --    1.54802   1.55576   1.55829   1.57097   1.57546
  Beta virt. eigenvalues --    1.58063   1.59388   1.60035   1.60255   1.61702
  Beta virt. eigenvalues --    1.62964   1.63544   1.64629   1.65695   1.66601
  Beta virt. eigenvalues --    1.67193   1.67648   1.68297   1.69127   1.69475
  Beta virt. eigenvalues --    1.69916   1.70681   1.70783   1.72574   1.73293
  Beta virt. eigenvalues --    1.74323   1.75548   1.76394   1.76892   1.77557
  Beta virt. eigenvalues --    1.78047   1.79637   1.79894   1.81022   1.81167
  Beta virt. eigenvalues --    1.83204   1.84076   1.85222   1.86560   1.87176
  Beta virt. eigenvalues --    1.88138   1.88899   1.89423   1.90980   1.91585
  Beta virt. eigenvalues --    1.92993   1.93433   1.94454   1.94826   1.97271
  Beta virt. eigenvalues --    1.97732   1.99767   2.00303   2.01815   2.03022
  Beta virt. eigenvalues --    2.03395   2.04707   2.06828   2.07171   2.08504
  Beta virt. eigenvalues --    2.08896   2.10031   2.11337   2.12135   2.15309
  Beta virt. eigenvalues --    2.16014   2.16797   2.17936   2.18434   2.19830
  Beta virt. eigenvalues --    2.21992   2.22344   2.23927   2.25092   2.25675
  Beta virt. eigenvalues --    2.27665   2.28269   2.29114   2.29552   2.32214
  Beta virt. eigenvalues --    2.32777   2.34798   2.35648   2.35997   2.36940
  Beta virt. eigenvalues --    2.39644   2.40335   2.42344   2.44811   2.46856
  Beta virt. eigenvalues --    2.48113   2.49756   2.50738   2.53043   2.54683
  Beta virt. eigenvalues --    2.56049   2.58645   2.58966   2.60968   2.62521
  Beta virt. eigenvalues --    2.63414   2.63579   2.64002   2.64268   2.64760
  Beta virt. eigenvalues --    2.65514   2.66635   2.66748   2.67930   2.68496
  Beta virt. eigenvalues --    2.70039   2.70528   2.71135   2.73099   2.74213
  Beta virt. eigenvalues --    2.75061   2.75451   2.76204   2.77022   2.77367
  Beta virt. eigenvalues --    2.78289   2.79928   2.81368   2.82071   2.83810
  Beta virt. eigenvalues --    2.84595   2.85370   2.87324   2.87794   2.88404
  Beta virt. eigenvalues --    2.90361   2.90512   2.91698   2.92933   2.94774
  Beta virt. eigenvalues --    2.96152   2.97699   2.98168   2.99704   3.01013
  Beta virt. eigenvalues --    3.04474   3.06081   3.07424   3.10050   3.10678
  Beta virt. eigenvalues --    3.11715   3.12221   3.13873   3.14469   3.16155
  Beta virt. eigenvalues --    3.17163   3.18711   3.21886   3.23182   3.26871
  Beta virt. eigenvalues --    3.28451   3.29626   3.30702   3.32204   3.33501
  Beta virt. eigenvalues --    3.33798   3.36535   3.37247   3.40261   3.40353
  Beta virt. eigenvalues --    3.43433   3.46796   3.47545   3.54936   3.60002
  Beta virt. eigenvalues --    3.63550   3.71121   3.71813   3.73329   3.75698
  Beta virt. eigenvalues --    3.81594   3.82924   3.93991   3.94531   3.94830
  Beta virt. eigenvalues --    3.95097   3.95967   3.98567   3.98763   3.99516
  Beta virt. eigenvalues --    4.00187   4.01583   4.02020   4.03286   4.04643
  Beta virt. eigenvalues --    4.05937   4.09352   4.11139   4.12773   4.18601
  Beta virt. eigenvalues --    4.19039   4.24322   4.24811   4.26858   4.28665
  Beta virt. eigenvalues --    4.38685   4.41388   4.44063   4.45217   4.46895
  Beta virt. eigenvalues --    4.47819   4.52372   4.89448   4.90816   4.97906
  Beta virt. eigenvalues --    4.98843   5.18712   5.21638   5.27749   5.28665
  Beta virt. eigenvalues --    5.45387   5.46861   5.60266   5.61033   5.84503
  Beta virt. eigenvalues --    5.85369   6.12306   6.12816   7.63497   7.65296
  Beta virt. eigenvalues --    7.71472   7.78593   7.89358  10.07790  10.17481
  Beta virt. eigenvalues --   10.19752  10.35178  24.20446  24.20870  24.24651
  Beta virt. eigenvalues --   24.25952  24.28182  24.40373  24.40938  24.41952
  Beta virt. eigenvalues --   24.43193  24.45624  26.31620  26.49613  26.77491
  Beta virt. eigenvalues --   33.03259  36.11011  36.11763  43.75267  43.76795
  Beta virt. eigenvalues --   43.88751  50.49032  50.49996  50.60567  50.62195
  Beta virt. eigenvalues --  185.54357 217.12537 982.32734
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.711376  -4.605067  -0.651865  -0.060003   0.045171  -0.048574
     2  C   -4.605067   8.549589   0.041346   0.013639  -0.091122   0.079002
     3  C   -0.651865   0.041346   6.129347   0.394189   0.417226   0.377278
     4  H   -0.060003   0.013639   0.394189   0.555395  -0.015117  -0.048950
     5  H    0.045171  -0.091122   0.417226  -0.015117   0.532750  -0.038217
     6  H   -0.048574   0.079002   0.377278  -0.048950  -0.038217   0.539218
     7  C    0.789726  -0.697278  -0.421124  -0.004360  -0.008893  -0.009076
     8  H   -0.104716  -0.024441   0.028300  -0.003905   0.004884  -0.003142
     9  H    0.044920   0.089253  -0.031379  -0.002026   0.003240   0.003863
    10  H   -0.066157  -0.040823   0.018133  -0.000308  -0.003688   0.006387
    11  C   -4.833927   1.076247   0.493663   0.032718   0.002183  -0.040133
    12  O   -0.069991   0.055337   0.003470   0.001067   0.000174   0.001213
    13  N   -1.892782   0.529981   0.210516   0.000277  -0.003728   0.007631
    14  H   -0.061945   0.029701   0.005038  -0.001078  -0.000522   0.001221
    15  H    0.153550  -0.035771  -0.048075   0.000764   0.001100  -0.000944
    16  Cu   0.038620   0.083994  -0.072014  -0.001196  -0.002135   0.001181
    17  H   -0.002697  -0.006108   0.001146  -0.000070   0.000078  -0.000042
    18  H    0.002521  -0.000562   0.000090  -0.000013   0.000001   0.000002
    19  H    0.000200   0.000019  -0.000025   0.000000   0.000000   0.000000
    20  C    0.007592  -0.002575  -0.000568  -0.000035  -0.000017   0.000002
    21  C   -0.000810  -0.003262   0.001845  -0.000326   0.000143  -0.000220
    22  H   -0.000241   0.000063   0.000023   0.000000   0.000001  -0.000001
    23  C    0.003938  -0.000102   0.000902  -0.000143   0.000020   0.000092
    24  H    0.002552  -0.002280  -0.000522  -0.000006  -0.000010   0.000008
    25  O   -0.003116   0.000307   0.000012   0.000002   0.000000   0.000002
    26  C    0.199203  -0.041896  -0.003893   0.000303  -0.000305   0.000112
    27  H    0.000448   0.000034   0.000005  -0.000002   0.000000   0.000000
    28  N    0.111765  -0.015187  -0.004411   0.000312   0.000000  -0.000525
    29  C   -0.095336   0.029354  -0.003660  -0.000185  -0.000006  -0.000027
    30  O   -0.005894   0.004442  -0.000502   0.000032  -0.000010   0.000023
    31  H   -0.002964   0.000249  -0.000032  -0.000002   0.000000   0.000004
    32  H    0.001079  -0.000006   0.000001  -0.000006   0.000001   0.000001
    33  Cl  -0.054560   0.028108   0.003329  -0.000050   0.000054  -0.000037
    34  H   -0.101928   0.586163  -0.064381  -0.011929  -0.014255   0.011695
    35  H    0.864281  -0.166944  -0.116240  -0.004889   0.002130   0.000706
    36  O   -0.064033   0.003538   0.064607   0.001543   0.001819  -0.012425
    37  H   -0.097475   0.021767  -0.012323   0.000812  -0.000381  -0.002046
    38  H   -0.085270   0.031363  -0.005729   0.001640  -0.000373  -0.000113
    39  H    0.027870  -0.008837  -0.001568  -0.000075  -0.000025   0.000070
    40  H   -0.032076   0.010714   0.003885   0.000029   0.000105  -0.000152
               7          8          9         10         11         12
     1  C    0.789726  -0.104716   0.044920  -0.066157  -4.833927  -0.069991
     2  C   -0.697278  -0.024441   0.089253  -0.040823   1.076247   0.055337
     3  C   -0.421124   0.028300  -0.031379   0.018133   0.493663   0.003470
     4  H   -0.004360  -0.003905  -0.002026  -0.000308   0.032718   0.001067
     5  H   -0.008893   0.004884   0.003240  -0.003688   0.002183   0.000174
     6  H   -0.009076  -0.003142   0.003863   0.006387  -0.040133   0.001213
     7  C    6.516795   0.322867   0.340645   0.406032  -0.669450  -0.012047
     8  H    0.322867   0.648695  -0.061594  -0.026868   0.081819   0.003778
     9  H    0.340645  -0.061594   0.535274  -0.024131  -0.070774   0.001063
    10  H    0.406032  -0.026868  -0.024131   0.504058   0.018024   0.000334
    11  C   -0.669450   0.081819  -0.070774   0.018024   9.190361   0.332377
    12  O   -0.012047   0.003778   0.001063   0.000334   0.332377   7.844391
    13  N    0.020134   0.023113  -0.044067   0.026288   0.590427  -0.052220
    14  H    0.021643   0.001744  -0.001799   0.001107  -0.073845   0.005614
    15  H    0.001677  -0.016739   0.007209  -0.005115  -0.005047  -0.009819
    16  Cu   0.062952   0.071507   0.008994  -0.005043  -0.588158   0.273143
    17  H   -0.000620   0.000444   0.000031   0.000004   0.026985   0.001507
    18  H   -0.000103  -0.000021   0.000022   0.000000   0.002170   0.000171
    19  H    0.000008  -0.000022   0.000006  -0.000001  -0.000620  -0.000131
    20  C   -0.000329  -0.000648   0.000222  -0.000029  -0.003707  -0.003225
    21  C   -0.006875  -0.000766   0.000878  -0.000039   0.087493  -0.001274
    22  H   -0.000016   0.000037  -0.000008   0.000000   0.000552   0.000007
    23  C   -0.000320   0.001031  -0.000116   0.000012   0.008387   0.001996
    24  H    0.000180  -0.000266   0.000074  -0.000014   0.000152  -0.000112
    25  O   -0.000090   0.000049  -0.000020   0.000001   0.002090   0.000569
    26  C    0.019051  -0.003859  -0.001325   0.000019  -0.142828  -0.014684
    27  H    0.000008  -0.000005  -0.000001   0.000000  -0.000226   0.000015
    28  N    0.014644  -0.010012   0.001237   0.000183  -0.087497  -0.000810
    29  C   -0.012945  -0.007078   0.003918  -0.000318  -0.000006  -0.000279
    30  O    0.002423   0.000172  -0.000277   0.000062  -0.044973  -0.014622
    31  H   -0.000270  -0.000027   0.000042  -0.000006   0.002911   0.000287
    32  H    0.000006   0.000002   0.000001   0.000000  -0.000522  -0.000041
    33  Cl  -0.051391  -0.000829   0.002657   0.001000   0.214991  -0.029390
    34  H   -0.073758  -0.017370   0.014538  -0.001618  -0.056870  -0.001215
    35  H    0.036682   0.003066   0.003249  -0.007223  -0.200743  -0.021984
    36  O   -0.056531  -0.005258   0.007170   0.001004   0.381172  -0.100784
    37  H   -0.003714   0.001641  -0.001473   0.000190   0.087912  -0.008209
    38  H    0.019360  -0.002987  -0.003337   0.000166  -0.175356  -0.008720
    39  H    0.003904  -0.001567   0.000389  -0.000114  -0.018058   0.001581
    40  H   -0.006503   0.001826  -0.000221   0.000102   0.030429  -0.002881
              13         14         15         16         17         18
     1  C   -1.892782  -0.061945   0.153550   0.038620  -0.002697   0.002521
     2  C    0.529981   0.029701  -0.035771   0.083994  -0.006108  -0.000562
     3  C    0.210516   0.005038  -0.048075  -0.072014   0.001146   0.000090
     4  H    0.000277  -0.001078   0.000764  -0.001196  -0.000070  -0.000013
     5  H   -0.003728  -0.000522   0.001100  -0.002135   0.000078   0.000001
     6  H    0.007631   0.001221  -0.000944   0.001181  -0.000042   0.000002
     7  C    0.020134   0.021643   0.001677   0.062952  -0.000620  -0.000103
     8  H    0.023113   0.001744  -0.016739   0.071507   0.000444  -0.000021
     9  H   -0.044067  -0.001799   0.007209   0.008994   0.000031   0.000022
    10  H    0.026288   0.001107  -0.005115  -0.005043   0.000004   0.000000
    11  C    0.590427  -0.073845  -0.005047  -0.588158   0.026985   0.002170
    12  O   -0.052220   0.005614  -0.009819   0.273143   0.001507   0.000171
    13  N    7.186729   0.401209   0.300942  -0.450559  -0.005524   0.000436
    14  H    0.401209   0.368122  -0.039456  -0.017471  -0.009696  -0.000130
    15  H    0.300942  -0.039456   0.426974  -0.133693   0.002194  -0.000134
    16  Cu  -0.450559  -0.017471  -0.133693  32.533997   0.166407   0.021985
    17  H   -0.005524  -0.009696   0.002194   0.166407   0.683037  -0.009360
    18  H    0.000436  -0.000130  -0.000134   0.021985  -0.009360   0.574081
    19  H   -0.000259  -0.000169   0.000194  -0.013038   0.009577  -0.041329
    20  C   -0.006982  -0.000545   0.001753  -0.079379  -0.194672   0.378600
    21  C   -0.052851  -0.049588   0.003043   0.672937   1.350547  -0.069219
    22  H    0.000456  -0.000052  -0.000021   0.000292   0.002670   0.000961
    23  C    0.004708   0.002900  -0.006603   0.244066  -0.091324   0.049225
    24  H   -0.002119  -0.001605   0.002327   0.010879  -0.012933  -0.004014
    25  O    0.001348   0.000522   0.000109  -0.053542   0.003426  -0.000681
    26  C    0.084513   0.051524   0.007736  -1.059372  -0.898517   0.119654
    27  H   -0.000270  -0.000026  -0.000077   0.003539  -0.004171  -0.024006
    28  N   -0.033349   0.009062   0.016896  -0.379804   0.068381  -0.001829
    29  C   -0.088638  -0.023634   0.018158   0.011146   0.234535  -0.097907
    30  O    0.018374   0.000224  -0.000162   0.232329   0.001816  -0.003856
    31  H   -0.000005  -0.000205   0.000450   0.004057   0.004749  -0.004564
    32  H   -0.000248  -0.000336   0.000054  -0.004608   0.002270   0.000633
    33  Cl   0.087611  -0.007785   0.088529  -1.093875  -0.002891  -0.000037
    34  H   -0.044848   0.000239  -0.003653   0.035417   0.000278   0.000022
    35  H   -0.167210  -0.015216   0.021227   0.030522  -0.000290   0.000441
    36  O    0.015425   0.000735  -0.001543  -0.042687  -0.001059  -0.000104
    37  H   -0.001601  -0.001687   0.001341   0.003311   0.000119  -0.000002
    38  H    0.139161   0.051687   0.005026  -1.548606  -0.530716  -0.077595
    39  H   -0.011561   0.003646   0.004117   0.060646  -0.011902   0.000586
    40  H    0.000435  -0.010532  -0.011882   0.097535   0.035318   0.000919
              19         20         21         22         23         24
     1  C    0.000200   0.007592  -0.000810  -0.000241   0.003938   0.002552
     2  C    0.000019  -0.002575  -0.003262   0.000063  -0.000102  -0.002280
     3  C   -0.000025  -0.000568   0.001845   0.000023   0.000902  -0.000522
     4  H    0.000000  -0.000035  -0.000326   0.000000  -0.000143  -0.000006
     5  H    0.000000  -0.000017   0.000143   0.000001   0.000020  -0.000010
     6  H    0.000000   0.000002  -0.000220  -0.000001   0.000092   0.000008
     7  C    0.000008  -0.000329  -0.006875  -0.000016  -0.000320   0.000180
     8  H   -0.000022  -0.000648  -0.000766   0.000037   0.001031  -0.000266
     9  H    0.000006   0.000222   0.000878  -0.000008  -0.000116   0.000074
    10  H   -0.000001  -0.000029  -0.000039   0.000000   0.000012  -0.000014
    11  C   -0.000620  -0.003707   0.087493   0.000552   0.008387   0.000152
    12  O   -0.000131  -0.003225  -0.001274   0.000007   0.001996  -0.000112
    13  N   -0.000259  -0.006982  -0.052851   0.000456   0.004708  -0.002119
    14  H   -0.000169  -0.000545  -0.049588  -0.000052   0.002900  -0.001605
    15  H    0.000194   0.001753   0.003043  -0.000021  -0.006603   0.002327
    16  Cu  -0.013038  -0.079379   0.672937   0.000292   0.244066   0.010879
    17  H    0.009577  -0.194672   1.350547   0.002670  -0.091324  -0.012933
    18  H   -0.041329   0.378600  -0.069219   0.000961   0.049225  -0.004014
    19  H    0.480807   0.390750   0.161614   0.002957  -0.033157  -0.003380
    20  C    0.390750   6.576243  -1.707499  -0.027844  -0.019620   0.061579
    21  C    0.161614  -1.707499  13.917787   0.115069  -1.222961  -0.245623
    22  H    0.002957  -0.027844   0.115069   0.499407   0.361536  -0.044039
    23  C   -0.033157  -0.019620  -1.222961   0.361536   6.465213   0.438012
    24  H   -0.003380   0.061579  -0.245623  -0.044039   0.438012   0.617489
    25  O   -0.010054   0.038446  -0.227066   0.001068   0.009780   0.000668
    26  C   -0.167644   0.877872  -6.875167  -0.077134   0.923004   0.090394
    27  H   -0.024353   0.394692  -0.073694   0.002830   0.004411   0.001579
    28  N   -0.001403  -0.061817   0.380108   0.005002  -0.042289  -0.013833
    29  C    0.063164   0.243551   1.813934  -0.010894  -0.519488   0.002346
    30  O   -0.001019  -0.027379   0.098395   0.000824  -0.009809  -0.004596
    31  H    0.002002  -0.006670   0.044628   0.000082  -0.006894   0.000476
    32  H    0.005523  -0.049803   0.015999  -0.023733   0.377846  -0.040557
    33  Cl   0.000623   0.009231  -0.000916  -0.000174  -0.012598   0.000874
    34  H    0.000009   0.000432   0.002778  -0.000036  -0.000174   0.000154
    35  H    0.000076   0.003549   0.004017  -0.000095   0.003554   0.001638
    36  O    0.000003  -0.000191  -0.002100  -0.000001   0.000032   0.000006
    37  H    0.000002   0.000095   0.000187   0.000002  -0.000042   0.000047
    38  H   -0.025414  -0.083255  -2.350639   0.003327  -0.405432   0.005261
    39  H   -0.001099   0.021758  -0.200828  -0.002817   0.032889   0.012818
    40  H    0.001823  -0.049385   0.442091   0.005545  -0.024320  -0.027409
              25         26         27         28         29         30
     1  C   -0.003116   0.199203   0.000448   0.111765  -0.095336  -0.005894
     2  C    0.000307  -0.041896   0.000034  -0.015187   0.029354   0.004442
     3  C    0.000012  -0.003893   0.000005  -0.004411  -0.003660  -0.000502
     4  H    0.000002   0.000303  -0.000002   0.000312  -0.000185   0.000032
     5  H    0.000000  -0.000305   0.000000   0.000000  -0.000006  -0.000010
     6  H    0.000002   0.000112   0.000000  -0.000525  -0.000027   0.000023
     7  C   -0.000090   0.019051   0.000008   0.014644  -0.012945   0.002423
     8  H    0.000049  -0.003859  -0.000005  -0.010012  -0.007078   0.000172
     9  H   -0.000020  -0.001325  -0.000001   0.001237   0.003918  -0.000277
    10  H    0.000001   0.000019   0.000000   0.000183  -0.000318   0.000062
    11  C    0.002090  -0.142828  -0.000226  -0.087497  -0.000006  -0.044973
    12  O    0.000569  -0.014684   0.000015  -0.000810  -0.000279  -0.014622
    13  N    0.001348   0.084513  -0.000270  -0.033349  -0.088638   0.018374
    14  H    0.000522   0.051524  -0.000026   0.009062  -0.023634   0.000224
    15  H    0.000109   0.007736  -0.000077   0.016896   0.018158  -0.000162
    16  Cu  -0.053542  -1.059372   0.003539  -0.379804   0.011146   0.232329
    17  H    0.003426  -0.898517  -0.004171   0.068381   0.234535   0.001816
    18  H   -0.000681   0.119654  -0.024006  -0.001829  -0.097907  -0.003856
    19  H   -0.010054  -0.167644  -0.024353  -0.001403   0.063164  -0.001019
    20  C    0.038446   0.877872   0.394692  -0.061817   0.243551  -0.027379
    21  C   -0.227066  -6.875167  -0.073694   0.380108   1.813934   0.098395
    22  H    0.001068  -0.077134   0.002830   0.005002  -0.010894   0.000824
    23  C    0.009780   0.923004   0.004411  -0.042289  -0.519488  -0.009809
    24  H    0.000668   0.090394   0.001579  -0.013833   0.002346  -0.004596
    25  O    7.776651   0.129844   0.002847  -0.009072   0.311514  -0.139991
    26  C    0.129844  14.898504   0.033258  -0.368475  -4.099932  -0.034034
    27  H    0.002847   0.033258   0.510701   0.001476  -0.009500   0.000173
    28  N   -0.009072  -0.368475   0.001476   6.922663  -0.161064  -0.038765
    29  C    0.311514  -4.099932  -0.009500  -0.161064   9.263982   0.189574
    30  O   -0.139991  -0.034034   0.000173  -0.038765   0.189574   7.952708
    31  H    0.264650  -0.132441  -0.000849  -0.006626   0.127122  -0.008671
    32  H   -0.000481   0.008956  -0.000619   0.009285  -0.015622   0.001843
    33  Cl   0.005690   0.071241  -0.000009   0.164170   0.145214  -0.034909
    34  H   -0.000017  -0.003472   0.000006  -0.000368   0.003539  -0.000197
    35  H   -0.000394   0.005922   0.000087  -0.001442   0.004498  -0.001323
    36  O   -0.000012   0.004910  -0.000006   0.000479  -0.005282   0.000466
    37  H   -0.000023  -0.000138  -0.000009  -0.000236  -0.000080  -0.000674
    38  H    0.027203   2.677376   0.000844  -0.186701  -1.213203   0.013288
    39  H   -0.000077   0.126804  -0.000021   0.329592  -0.059812  -0.011953
    40  H   -0.004337  -0.382952   0.000628   0.341479   0.090638   0.014457
              31         32         33         34         35         36
     1  C   -0.002964   0.001079  -0.054560  -0.101928   0.864281  -0.064033
     2  C    0.000249  -0.000006   0.028108   0.586163  -0.166944   0.003538
     3  C   -0.000032   0.000001   0.003329  -0.064381  -0.116240   0.064607
     4  H   -0.000002  -0.000006  -0.000050  -0.011929  -0.004889   0.001543
     5  H    0.000000   0.000001   0.000054  -0.014255   0.002130   0.001819
     6  H    0.000004   0.000001  -0.000037   0.011695   0.000706  -0.012425
     7  C   -0.000270   0.000006  -0.051391  -0.073758   0.036682  -0.056531
     8  H   -0.000027   0.000002  -0.000829  -0.017370   0.003066  -0.005258
     9  H    0.000042   0.000001   0.002657   0.014538   0.003249   0.007170
    10  H   -0.000006   0.000000   0.001000  -0.001618  -0.007223   0.001004
    11  C    0.002911  -0.000522   0.214991  -0.056870  -0.200743   0.381172
    12  O    0.000287  -0.000041  -0.029390  -0.001215  -0.021984  -0.100784
    13  N   -0.000005  -0.000248   0.087611  -0.044848  -0.167210   0.015425
    14  H   -0.000205  -0.000336  -0.007785   0.000239  -0.015216   0.000735
    15  H    0.000450   0.000054   0.088529  -0.003653   0.021227  -0.001543
    16  Cu   0.004057  -0.004608  -1.093875   0.035417   0.030522  -0.042687
    17  H    0.004749   0.002270  -0.002891   0.000278  -0.000290  -0.001059
    18  H   -0.004564   0.000633  -0.000037   0.000022   0.000441  -0.000104
    19  H    0.002002   0.005523   0.000623   0.000009   0.000076   0.000003
    20  C   -0.006670  -0.049803   0.009231   0.000432   0.003549  -0.000191
    21  C    0.044628   0.015999  -0.000916   0.002778   0.004017  -0.002100
    22  H    0.000082  -0.023733  -0.000174  -0.000036  -0.000095  -0.000001
    23  C   -0.006894   0.377846  -0.012598  -0.000174   0.003554   0.000032
    24  H    0.000476  -0.040557   0.000874   0.000154   0.001638   0.000006
    25  O    0.264650  -0.000481   0.005690  -0.000017  -0.000394  -0.000012
    26  C   -0.132441   0.008956   0.071241  -0.003472   0.005922   0.004910
    27  H   -0.000849  -0.000619  -0.000009   0.000006   0.000087  -0.000006
    28  N   -0.006626   0.009285   0.164170  -0.000368  -0.001442   0.000479
    29  C    0.127122  -0.015622   0.145214   0.003539   0.004498  -0.005282
    30  O   -0.008671   0.001843  -0.034909  -0.000197  -0.001323   0.000466
    31  H    0.386079  -0.000415   0.001197   0.000009   0.000040  -0.000120
    32  H   -0.000415   0.539335  -0.000040   0.000019   0.000059   0.000005
    33  Cl   0.001197  -0.000040  18.183372  -0.000048  -0.001631   0.003407
    34  H    0.000009   0.000019  -0.000048   0.525324  -0.002175   0.000796
    35  H    0.000040   0.000059  -0.001631  -0.002175   0.454031  -0.021039
    36  O   -0.000120   0.000005   0.003407   0.000796  -0.021039   7.728670
    37  H    0.000080  -0.000008   0.000851  -0.000810   0.006464   0.246357
    38  H   -0.025347   0.013718   0.028504  -0.007176  -0.023834   0.009129
    39  H   -0.000558  -0.000894   0.016945   0.000489   0.002778   0.000003
    40  H    0.000127   0.003816  -0.011001   0.000361  -0.003213  -0.000281
              37         38         39         40
     1  C   -0.097475  -0.085270   0.027870  -0.032076
     2  C    0.021767   0.031363  -0.008837   0.010714
     3  C   -0.012323  -0.005729  -0.001568   0.003885
     4  H    0.000812   0.001640  -0.000075   0.000029
     5  H   -0.000381  -0.000373  -0.000025   0.000105
     6  H   -0.002046  -0.000113   0.000070  -0.000152
     7  C   -0.003714   0.019360   0.003904  -0.006503
     8  H    0.001641  -0.002987  -0.001567   0.001826
     9  H   -0.001473  -0.003337   0.000389  -0.000221
    10  H    0.000190   0.000166  -0.000114   0.000102
    11  C    0.087912  -0.175356  -0.018058   0.030429
    12  O   -0.008209  -0.008720   0.001581  -0.002881
    13  N   -0.001601   0.139161  -0.011561   0.000435
    14  H   -0.001687   0.051687   0.003646  -0.010532
    15  H    0.001341   0.005026   0.004117  -0.011882
    16  Cu   0.003311  -1.548606   0.060646   0.097535
    17  H    0.000119  -0.530716  -0.011902   0.035318
    18  H   -0.000002  -0.077595   0.000586   0.000919
    19  H    0.000002  -0.025414  -0.001099   0.001823
    20  C    0.000095  -0.083255   0.021758  -0.049385
    21  C    0.000187  -2.350639  -0.200828   0.442091
    22  H    0.000002   0.003327  -0.002817   0.005545
    23  C   -0.000042  -0.405432   0.032889  -0.024320
    24  H    0.000047   0.005261   0.012818  -0.027409
    25  O   -0.000023   0.027203  -0.000077  -0.004337
    26  C   -0.000138   2.677376   0.126804  -0.382952
    27  H   -0.000009   0.000844  -0.000021   0.000628
    28  N   -0.000236  -0.186701   0.329592   0.341479
    29  C   -0.000080  -1.213203  -0.059812   0.090638
    30  O   -0.000674   0.013288  -0.011953   0.014457
    31  H    0.000080  -0.025347  -0.000558   0.000127
    32  H   -0.000008   0.013718  -0.000894   0.003816
    33  Cl   0.000851   0.028504   0.016945  -0.011001
    34  H   -0.000810  -0.007176   0.000489   0.000361
    35  H    0.006464  -0.023834   0.002778  -0.003213
    36  O    0.246357   0.009129   0.000003  -0.000281
    37  H    0.392691  -0.001552  -0.000020   0.000041
    38  H   -0.001552   4.330512   0.077547  -0.198852
    39  H   -0.000020   0.077547   0.383552  -0.065900
    40  H    0.000041  -0.198852  -0.065900   0.490162
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.133744   0.008798   0.015649  -0.000860  -0.000279   0.000850
     2  C    0.008798   0.004655  -0.006383  -0.000671   0.000264   0.001011
     3  C    0.015649  -0.006383  -0.002442   0.000845  -0.000011  -0.001242
     4  H   -0.000860  -0.000671   0.000845  -0.000094  -0.000080   0.000059
     5  H   -0.000279   0.000264  -0.000011  -0.000080   0.000111   0.000082
     6  H    0.000850   0.001011  -0.001242   0.000059   0.000082  -0.000100
     7  C   -0.016305   0.002314   0.005366  -0.000266  -0.000552   0.000006
     8  H   -0.000460   0.000269   0.000102   0.000016  -0.000035   0.000008
     9  H   -0.002771   0.000614   0.000755  -0.000035  -0.000023   0.000092
    10  H    0.001027  -0.000477  -0.000270  -0.000001  -0.000044  -0.000044
    11  C    0.141609  -0.013711  -0.011747   0.001083   0.000696  -0.000828
    12  O   -0.000091  -0.002992   0.000557  -0.000041  -0.000023  -0.000048
    13  N    0.018988  -0.002032  -0.004841   0.000202   0.000061  -0.000143
    14  H   -0.004602   0.000560   0.000293  -0.000063  -0.000012   0.000042
    15  H   -0.002512  -0.000212   0.000395  -0.000074  -0.000031   0.000046
    16  Cu  -0.021590   0.008364   0.002941   0.000010  -0.000010   0.000314
    17  H    0.002835  -0.000240  -0.000017   0.000012   0.000001  -0.000012
    18  H   -0.000156   0.000013  -0.000001   0.000000   0.000000   0.000001
    19  H    0.000024  -0.000001   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000885   0.000080  -0.000006  -0.000001   0.000000   0.000002
    21  C    0.006193  -0.000308   0.000016   0.000013   0.000003  -0.000010
    22  H   -0.000065   0.000003   0.000000   0.000000   0.000000   0.000000
    23  C    0.001173  -0.000074   0.000004   0.000004   0.000000  -0.000003
    24  H    0.000016  -0.000023   0.000001  -0.000001   0.000000   0.000000
    25  O   -0.000197   0.000011  -0.000001   0.000000   0.000000   0.000000
    26  C   -0.007651   0.000766  -0.000078  -0.000019  -0.000002   0.000017
    27  H   -0.000009  -0.000001   0.000001   0.000000   0.000000   0.000000
    28  N   -0.002914  -0.000263   0.000354  -0.000045  -0.000004   0.000020
    29  C   -0.007552   0.000181   0.000087  -0.000016  -0.000001   0.000013
    30  O   -0.000691   0.000402  -0.000043   0.000002   0.000000   0.000009
    31  H   -0.000118   0.000005  -0.000001   0.000000   0.000000   0.000000
    32  H    0.000155   0.000002  -0.000002   0.000001   0.000000   0.000000
    33  Cl   0.001569  -0.000787  -0.000237  -0.000007   0.000009  -0.000008
    34  H   -0.003239   0.002664  -0.000266   0.000028   0.000030   0.000025
    35  H   -0.002872   0.001349   0.000571  -0.000031   0.000029   0.000088
    36  O   -0.000213  -0.001655   0.000211  -0.000015  -0.000029  -0.000071
    37  H    0.004086  -0.000531   0.000025   0.000031   0.000015  -0.000035
    38  H   -0.006586   0.000523  -0.000003  -0.000038  -0.000008   0.000038
    39  H    0.000438  -0.000039   0.000007   0.000000   0.000000   0.000000
    40  H    0.001634  -0.000032  -0.000033   0.000011   0.000004  -0.000006
               7          8          9         10         11         12
     1  C   -0.016305  -0.000460  -0.002771   0.001027   0.141609  -0.000091
     2  C    0.002314   0.000269   0.000614  -0.000477  -0.013711  -0.002992
     3  C    0.005366   0.000102   0.000755  -0.000270  -0.011747   0.000557
     4  H   -0.000266   0.000016  -0.000035  -0.000001   0.001083  -0.000041
     5  H   -0.000552  -0.000035  -0.000023  -0.000044   0.000696  -0.000023
     6  H    0.000006   0.000008   0.000092  -0.000044  -0.000828  -0.000048
     7  C   -0.007266   0.000262  -0.000766   0.000025   0.018141   0.000000
     8  H    0.000262  -0.000385  -0.000022   0.000171  -0.000679   0.000003
     9  H   -0.000766  -0.000022  -0.000265   0.000058   0.002718   0.000024
    10  H    0.000025   0.000171   0.000058  -0.000191  -0.000265  -0.000005
    11  C    0.018141  -0.000679   0.002718  -0.000265  -0.143805   0.008323
    12  O    0.000000   0.000003   0.000024  -0.000005   0.008323   0.073502
    13  N    0.005540   0.001107   0.000562  -0.000368  -0.038182  -0.019113
    14  H   -0.000667   0.000073  -0.000036  -0.000008   0.004193  -0.000471
    15  H   -0.001483  -0.000203  -0.000051  -0.000087   0.005841  -0.000860
    16  Cu  -0.001443  -0.001182  -0.000845   0.000574   0.013274  -0.016221
    17  H    0.000075   0.000006   0.000009   0.000000  -0.001878   0.000696
    18  H   -0.000005   0.000002   0.000000   0.000000   0.000151  -0.000074
    19  H    0.000001   0.000000   0.000000   0.000000  -0.000020   0.000006
    20  C   -0.000025   0.000004  -0.000001  -0.000001   0.000657  -0.000413
    21  C    0.000240   0.000017   0.000010   0.000006  -0.004960   0.002463
    22  H   -0.000002   0.000001   0.000000   0.000000   0.000050  -0.000010
    23  C    0.000037  -0.000013   0.000002   0.000002  -0.000758   0.000258
    24  H   -0.000006  -0.000005   0.000000   0.000000   0.000046  -0.000018
    25  O   -0.000005   0.000002   0.000000   0.000000   0.000191  -0.000221
    26  C   -0.000348   0.000017  -0.000010  -0.000014   0.004983  -0.003242
    27  H    0.000000   0.000000   0.000000   0.000000   0.000021   0.000002
    28  N   -0.000765   0.000144  -0.000035  -0.000009   0.008968   0.003530
    29  C   -0.000624   0.000098  -0.000031  -0.000011   0.010459  -0.001171
    30  O   -0.000001   0.000022  -0.000021   0.000000  -0.001774  -0.007196
    31  H   -0.000012   0.000003   0.000000  -0.000001   0.000166  -0.000129
    32  H    0.000006  -0.000001   0.000000   0.000000  -0.000155   0.000016
    33  Cl  -0.000746   0.000758   0.000120  -0.000154   0.002313  -0.001624
    34  H   -0.000954  -0.000075  -0.000091   0.000065   0.001738  -0.000073
    35  H   -0.000606  -0.000116  -0.000084   0.000076   0.002660   0.000038
    36  O    0.000030   0.000044  -0.000024  -0.000018   0.001182   0.000448
    37  H    0.000461  -0.000038   0.000065   0.000011  -0.004352   0.000667
    38  H   -0.000169  -0.000121  -0.000038  -0.000006   0.003073  -0.004050
    39  H    0.000032  -0.000042   0.000001   0.000002  -0.000421   0.000041
    40  H    0.000178   0.000051   0.000006   0.000003  -0.001852   0.000375
              13         14         15         16         17         18
     1  C    0.018988  -0.004602  -0.002512  -0.021590   0.002835  -0.000156
     2  C   -0.002032   0.000560  -0.000212   0.008364  -0.000240   0.000013
     3  C   -0.004841   0.000293   0.000395   0.002941  -0.000017  -0.000001
     4  H    0.000202  -0.000063  -0.000074   0.000010   0.000012   0.000000
     5  H    0.000061  -0.000012  -0.000031  -0.000010   0.000001   0.000000
     6  H   -0.000143   0.000042   0.000046   0.000314  -0.000012   0.000001
     7  C    0.005540  -0.000667  -0.001483  -0.001443   0.000075  -0.000005
     8  H    0.001107   0.000073  -0.000203  -0.001182   0.000006   0.000002
     9  H    0.000562  -0.000036  -0.000051  -0.000845   0.000009   0.000000
    10  H   -0.000368  -0.000008  -0.000087   0.000574   0.000000   0.000000
    11  C   -0.038182   0.004193   0.005841   0.013274  -0.001878   0.000151
    12  O   -0.019113  -0.000471  -0.000860  -0.016221   0.000696  -0.000074
    13  N    0.118629   0.001387   0.000941  -0.001760  -0.002142   0.000097
    14  H    0.001387  -0.002739  -0.000229   0.002232   0.000097  -0.000004
    15  H    0.000941  -0.000229  -0.003398  -0.000657   0.000105  -0.000003
    16  Cu  -0.001760   0.002232  -0.000657   0.777532  -0.002878  -0.000354
    17  H   -0.002142   0.000097   0.000105  -0.002878   0.001283  -0.000204
    18  H    0.000097  -0.000004  -0.000003  -0.000354  -0.000204  -0.000222
    19  H    0.000000   0.000004   0.000004  -0.000148  -0.000121   0.000151
    20  C    0.001110   0.000036   0.000043  -0.001318  -0.003379   0.001032
    21  C   -0.005773   0.000295   0.000285  -0.002672   0.005715  -0.001210
    22  H    0.000046  -0.000014  -0.000006   0.000249   0.000028  -0.000070
    23  C   -0.001071   0.000142   0.000053  -0.004622  -0.000561  -0.000018
    24  H    0.000082  -0.000021  -0.000007   0.000185  -0.000005   0.000028
    25  O    0.000123   0.000014   0.000000  -0.002024  -0.000468   0.000147
    26  C    0.009532  -0.000688   0.000062   0.013788  -0.003785   0.000284
    27  H    0.000001  -0.000005  -0.000001   0.000145   0.000294  -0.000045
    28  N   -0.015386  -0.001721  -0.001882   0.024174   0.007027  -0.000397
    29  C    0.004777  -0.000707  -0.000537   0.007219   0.003189  -0.001024
    30  O    0.003292   0.000314   0.000138  -0.027756  -0.001410   0.000339
    31  H    0.000081  -0.000006  -0.000006  -0.000331  -0.000011  -0.000032
    32  H   -0.000113   0.000040   0.000013  -0.000422  -0.000327   0.000068
    33  Cl  -0.002677  -0.000321   0.000659   0.019707  -0.000123  -0.000024
    34  H    0.001251  -0.000005   0.000104  -0.001295  -0.000022   0.000001
    35  H    0.002014  -0.000115   0.000164  -0.003893  -0.000031   0.000002
    36  O   -0.001286  -0.000087  -0.000108  -0.000485   0.000041  -0.000003
    37  H   -0.000532   0.000033   0.000060  -0.000302  -0.000005   0.000001
    38  H    0.005315  -0.000074  -0.000661   0.014904  -0.001929   0.001469
    39  H   -0.000116   0.000109   0.000085  -0.004009  -0.000124   0.000029
    40  H   -0.001326   0.000346   0.000407  -0.004536  -0.000854  -0.000004
              19         20         21         22         23         24
     1  C    0.000024  -0.000885   0.006193  -0.000065   0.001173   0.000016
     2  C   -0.000001   0.000080  -0.000308   0.000003  -0.000074  -0.000023
     3  C    0.000000  -0.000006   0.000016   0.000000   0.000004   0.000001
     4  H    0.000000  -0.000001   0.000013   0.000000   0.000004  -0.000001
     5  H    0.000000   0.000000   0.000003   0.000000   0.000000   0.000000
     6  H    0.000000   0.000002  -0.000010   0.000000  -0.000003   0.000000
     7  C    0.000001  -0.000025   0.000240  -0.000002   0.000037  -0.000006
     8  H    0.000000   0.000004   0.000017   0.000001  -0.000013  -0.000005
     9  H    0.000000  -0.000001   0.000010   0.000000   0.000002   0.000000
    10  H    0.000000  -0.000001   0.000006   0.000000   0.000002   0.000000
    11  C   -0.000020   0.000657  -0.004960   0.000050  -0.000758   0.000046
    12  O    0.000006  -0.000413   0.002463  -0.000010   0.000258  -0.000018
    13  N    0.000000   0.001110  -0.005773   0.000046  -0.001071   0.000082
    14  H    0.000004   0.000036   0.000295  -0.000014   0.000142  -0.000021
    15  H    0.000004   0.000043   0.000285  -0.000006   0.000053  -0.000007
    16  Cu  -0.000148  -0.001318  -0.002672   0.000249  -0.004622   0.000185
    17  H   -0.000121  -0.003379   0.005715   0.000028  -0.000561  -0.000005
    18  H    0.000151   0.001032  -0.001210  -0.000070  -0.000018   0.000028
    19  H   -0.000167   0.000177  -0.000887   0.000089  -0.000375   0.000011
    20  C    0.000177   0.010450  -0.021303   0.000020  -0.000620   0.000421
    21  C   -0.000887  -0.021303   0.031519   0.000403  -0.000094  -0.000460
    22  H    0.000089   0.000020   0.000403  -0.000204   0.000385   0.000017
    23  C   -0.000375  -0.000620  -0.000094   0.000385  -0.002517  -0.000027
    24  H    0.000011   0.000421  -0.000460   0.000017  -0.000027  -0.000122
    25  O    0.000046   0.002159  -0.005353   0.000016  -0.000288   0.000001
    26  C    0.000446   0.011181  -0.023584  -0.000736   0.001119   0.000961
    27  H   -0.000044  -0.001016   0.001553   0.000042  -0.000019  -0.000034
    28  N    0.000045  -0.005762   0.027686  -0.000276   0.005493  -0.000759
    29  C    0.000468  -0.006371   0.024841  -0.000685   0.003392  -0.000392
    30  O   -0.000099   0.001165  -0.008249   0.000098  -0.000985   0.000015
    31  H    0.000037   0.000107   0.000204  -0.000014   0.000048  -0.000003
    32  H   -0.000079   0.000181  -0.000931   0.000172  -0.000457   0.000091
    33  Cl   0.000009   0.000043  -0.000898  -0.000025   0.000160   0.000060
    34  H    0.000000   0.000004  -0.000035   0.000001  -0.000023   0.000002
    35  H   -0.000003   0.000001  -0.000166   0.000004  -0.000066   0.000020
    36  O    0.000000  -0.000017   0.000093   0.000000   0.000007  -0.000001
    37  H    0.000000  -0.000004  -0.000036   0.000000  -0.000001   0.000000
    38  H    0.000326   0.010129  -0.017034   0.000474   0.001415  -0.000476
    39  H   -0.000016   0.000205  -0.000824   0.000062  -0.000593   0.000005
    40  H   -0.000046  -0.000157  -0.003240   0.000064  -0.000856   0.000270
              25         26         27         28         29         30
     1  C   -0.000197  -0.007651  -0.000009  -0.002914  -0.007552  -0.000691
     2  C    0.000011   0.000766  -0.000001  -0.000263   0.000181   0.000402
     3  C   -0.000001  -0.000078   0.000001   0.000354   0.000087  -0.000043
     4  H    0.000000  -0.000019   0.000000  -0.000045  -0.000016   0.000002
     5  H    0.000000  -0.000002   0.000000  -0.000004  -0.000001   0.000000
     6  H    0.000000   0.000017   0.000000   0.000020   0.000013   0.000009
     7  C   -0.000005  -0.000348   0.000000  -0.000765  -0.000624  -0.000001
     8  H    0.000002   0.000017   0.000000   0.000144   0.000098   0.000022
     9  H    0.000000  -0.000010   0.000000  -0.000035  -0.000031  -0.000021
    10  H    0.000000  -0.000014   0.000000  -0.000009  -0.000011   0.000000
    11  C    0.000191   0.004983   0.000021   0.008968   0.010459  -0.001774
    12  O   -0.000221  -0.003242   0.000002   0.003530  -0.001171  -0.007196
    13  N    0.000123   0.009532   0.000001  -0.015386   0.004777   0.003292
    14  H    0.000014  -0.000688  -0.000005  -0.001721  -0.000707   0.000314
    15  H    0.000000   0.000062  -0.000001  -0.001882  -0.000537   0.000138
    16  Cu  -0.002024   0.013788   0.000145   0.024174   0.007219  -0.027756
    17  H   -0.000468  -0.003785   0.000294   0.007027   0.003189  -0.001410
    18  H    0.000147   0.000284  -0.000045  -0.000397  -0.001024   0.000339
    19  H    0.000046   0.000446  -0.000044   0.000045   0.000468  -0.000099
    20  C    0.002159   0.011181  -0.001016  -0.005762  -0.006371   0.001165
    21  C   -0.005353  -0.023584   0.001553   0.027686   0.024841  -0.008249
    22  H    0.000016  -0.000736   0.000042  -0.000276  -0.000685   0.000098
    23  C   -0.000288   0.001119  -0.000019   0.005493   0.003392  -0.000985
    24  H    0.000001   0.000961  -0.000034  -0.000759  -0.000392   0.000015
    25  O    0.005693   0.003335  -0.000038  -0.002886  -0.005135   0.001064
    26  C    0.003335   0.003093  -0.000518  -0.038347   0.002552   0.004403
    27  H   -0.000038  -0.000518   0.000178   0.000059   0.000389  -0.000024
    28  N   -0.002886  -0.038347   0.000059   0.137408  -0.004990  -0.017631
    29  C   -0.005135   0.002552   0.000389  -0.004990  -0.036175   0.011572
    30  O    0.001064   0.004403  -0.000024  -0.017631   0.011572   0.067019
    31  H   -0.000058   0.000643   0.000004  -0.000221  -0.000777   0.000561
    32  H    0.000004   0.000934  -0.000049   0.000384   0.000913  -0.000096
    33  Cl   0.000026  -0.000379   0.000000  -0.006503  -0.001227   0.001405
    34  H    0.000001   0.000082   0.000000   0.000077   0.000006   0.000015
    35  H    0.000005   0.000256  -0.000001   0.000133  -0.000003   0.000000
    36  O   -0.000002  -0.000160   0.000000   0.000056  -0.000059  -0.000120
    37  H   -0.000002   0.000012   0.000000   0.000112   0.000161  -0.000129
    38  H    0.003588   0.019066  -0.000749  -0.034490  -0.003712   0.006536
    39  H    0.000085   0.002222  -0.000005  -0.000107   0.000960  -0.000097
    40  H   -0.000040   0.001463   0.000036   0.002407   0.002766  -0.000315
              31         32         33         34         35         36
     1  C   -0.000118   0.000155   0.001569  -0.003239  -0.002872  -0.000213
     2  C    0.000005   0.000002  -0.000787   0.002664   0.001349  -0.001655
     3  C   -0.000001  -0.000002  -0.000237  -0.000266   0.000571   0.000211
     4  H    0.000000   0.000001  -0.000007   0.000028  -0.000031  -0.000015
     5  H    0.000000   0.000000   0.000009   0.000030   0.000029  -0.000029
     6  H    0.000000   0.000000  -0.000008   0.000025   0.000088  -0.000071
     7  C   -0.000012   0.000006  -0.000746  -0.000954  -0.000606   0.000030
     8  H    0.000003  -0.000001   0.000758  -0.000075  -0.000116   0.000044
     9  H    0.000000   0.000000   0.000120  -0.000091  -0.000084  -0.000024
    10  H   -0.000001   0.000000  -0.000154   0.000065   0.000076  -0.000018
    11  C    0.000166  -0.000155   0.002313   0.001738   0.002660   0.001182
    12  O   -0.000129   0.000016  -0.001624  -0.000073   0.000038   0.000448
    13  N    0.000081  -0.000113  -0.002677   0.001251   0.002014  -0.001286
    14  H   -0.000006   0.000040  -0.000321  -0.000005  -0.000115  -0.000087
    15  H   -0.000006   0.000013   0.000659   0.000104   0.000164  -0.000108
    16  Cu  -0.000331  -0.000422   0.019707  -0.001295  -0.003893  -0.000485
    17  H   -0.000011  -0.000327  -0.000123  -0.000022  -0.000031   0.000041
    18  H   -0.000032   0.000068  -0.000024   0.000001   0.000002  -0.000003
    19  H    0.000037  -0.000079   0.000009   0.000000  -0.000003   0.000000
    20  C    0.000107   0.000181   0.000043   0.000004   0.000001  -0.000017
    21  C    0.000204  -0.000931  -0.000898  -0.000035  -0.000166   0.000093
    22  H   -0.000014   0.000172  -0.000025   0.000001   0.000004   0.000000
    23  C    0.000048  -0.000457   0.000160  -0.000023  -0.000066   0.000007
    24  H   -0.000003   0.000091   0.000060   0.000002   0.000020  -0.000001
    25  O   -0.000058   0.000004   0.000026   0.000001   0.000005  -0.000002
    26  C    0.000643   0.000934  -0.000379   0.000082   0.000256  -0.000160
    27  H    0.000004  -0.000049   0.000000   0.000000  -0.000001   0.000000
    28  N   -0.000221   0.000384  -0.006503   0.000077   0.000133   0.000056
    29  C   -0.000777   0.000913  -0.001227   0.000006  -0.000003  -0.000059
    30  O    0.000561  -0.000096   0.001405   0.000015   0.000000  -0.000120
    31  H   -0.000296   0.000016   0.000034   0.000001   0.000006  -0.000006
    32  H    0.000016  -0.000621   0.000012  -0.000002  -0.000006   0.000001
    33  Cl   0.000034   0.000012  -0.014035   0.000122   0.000260  -0.000119
    34  H    0.000001  -0.000002   0.000122  -0.000178  -0.000145  -0.000040
    35  H    0.000006  -0.000006   0.000260  -0.000145  -0.000474  -0.000047
    36  O   -0.000006   0.000001  -0.000119  -0.000040  -0.000047   0.002468
    37  H    0.000004  -0.000001   0.000065   0.000003   0.000004   0.000730
    38  H    0.000027   0.000147   0.002922   0.000149   0.000414  -0.000191
    39  H    0.000025  -0.000028   0.001013  -0.000007  -0.000011   0.000000
    40  H    0.000043  -0.000207  -0.000360  -0.000025  -0.000060   0.000025
              37         38         39         40
     1  C    0.004086  -0.006586   0.000438   0.001634
     2  C   -0.000531   0.000523  -0.000039  -0.000032
     3  C    0.000025  -0.000003   0.000007  -0.000033
     4  H    0.000031  -0.000038   0.000000   0.000011
     5  H    0.000015  -0.000008   0.000000   0.000004
     6  H   -0.000035   0.000038   0.000000  -0.000006
     7  C    0.000461  -0.000169   0.000032   0.000178
     8  H   -0.000038  -0.000121  -0.000042   0.000051
     9  H    0.000065  -0.000038   0.000001   0.000006
    10  H    0.000011  -0.000006   0.000002   0.000003
    11  C   -0.004352   0.003073  -0.000421  -0.001852
    12  O    0.000667  -0.004050   0.000041   0.000375
    13  N   -0.000532   0.005315  -0.000116  -0.001326
    14  H    0.000033  -0.000074   0.000109   0.000346
    15  H    0.000060  -0.000661   0.000085   0.000407
    16  Cu  -0.000302   0.014904  -0.004009  -0.004536
    17  H   -0.000005  -0.001929  -0.000124  -0.000854
    18  H    0.000001   0.001469   0.000029  -0.000004
    19  H    0.000000   0.000326  -0.000016  -0.000046
    20  C   -0.000004   0.010129   0.000205  -0.000157
    21  C   -0.000036  -0.017034  -0.000824  -0.003240
    22  H    0.000000   0.000474   0.000062   0.000064
    23  C   -0.000001   0.001415  -0.000593  -0.000856
    24  H    0.000000  -0.000476   0.000005   0.000270
    25  O   -0.000002   0.003588   0.000085  -0.000040
    26  C    0.000012   0.019066   0.002222   0.001463
    27  H    0.000000  -0.000749  -0.000005   0.000036
    28  N    0.000112  -0.034490  -0.000107   0.002407
    29  C    0.000161  -0.003712   0.000960   0.002766
    30  O   -0.000129   0.006536  -0.000097  -0.000315
    31  H    0.000004   0.000027   0.000025   0.000043
    32  H   -0.000001   0.000147  -0.000028  -0.000207
    33  Cl   0.000065   0.002922   0.001013  -0.000360
    34  H    0.000003   0.000149  -0.000007  -0.000025
    35  H    0.000004   0.000414  -0.000011  -0.000060
    36  O    0.000730  -0.000191   0.000000   0.000025
    37  H   -0.000602  -0.000032  -0.000003  -0.000011
    38  H   -0.000032  -0.007369   0.000222   0.004256
    39  H   -0.000003   0.000222  -0.003008   0.000219
    40  H   -0.000011   0.004256   0.000219  -0.003804
 Mulliken charges and spin densities:
               1          2
     1  C   -1.063386  -0.011318
     2  C    0.478053   0.002417
     3  C   -0.756039   0.000557
     4  H    0.151951  -0.000039
     5  H    0.167724   0.000161
     6  H    0.174914   0.000173
     7  C   -0.543046  -0.000305
     8  H    0.097148  -0.000201
     9  H    0.173654  -0.000113
    10  H    0.198388   0.000046
    11  C    0.349679   0.007149
    12  O   -0.175655   0.032864
    13  N    0.209111   0.078275
    14  H    0.361386  -0.002386
    15  H    0.253362  -0.003603
    16  Cu  -0.124272   0.784859
    17  H    0.187071   0.000886
    18  H    0.182947  -0.000031
    19  H    0.203760  -0.000163
    20  C   -0.680192  -0.002071
    21  C   -0.021771   0.003527
    22  H    0.184393   0.000115
    23  C   -0.538161  -0.000346
    24  H    0.153805  -0.000129
    25  O   -0.127823  -0.000206
    26  C   -0.022135   0.001656
    27  H    0.180263   0.000164
    28  N    0.048782   0.082681
    29  C   -0.131290   0.002846
    30  O   -0.148011   0.031735
    31  H    0.357424  -0.000008
    32  H    0.157489  -0.000341
    33  Cl  -0.755426   0.001015
    34  H    0.224027  -0.000107
    35  H    0.306867  -0.000639
    36  O   -0.157819   0.000580
    37  H    0.368595  -0.000067
    38  H    0.525098  -0.002742
    39  H    0.289703  -0.003688
    40  H    0.259433  -0.003202
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.756519  -0.011957
     2  C    0.702080   0.002311
     3  C   -0.261451   0.000852
     7  C   -0.073856  -0.000572
    11  C    0.349679   0.007149
    12  O   -0.175655   0.032864
    13  N    0.823859   0.072286
    16  Cu  -0.124272   0.784859
    20  C   -0.113222  -0.002101
    21  C    0.165301   0.004413
    23  C   -0.042475  -0.000701
    25  O    0.229601  -0.000214
    26  C    0.502963  -0.001086
    28  N    0.597918   0.075791
    29  C   -0.131290   0.002846
    30  O   -0.148011   0.031735
    33  Cl  -0.755426   0.001015
    36  O    0.210776   0.000512
 APT charges:
               1
     1  C    0.217480
     2  C    0.197594
     3  C    0.048596
     4  H   -0.022887
     5  H   -0.017896
     6  H    0.011331
     7  C    0.014540
     8  H   -0.008808
     9  H   -0.009147
    10  H   -0.004538
    11  C    1.606371
    12  O   -1.220224
    13  N   -0.722690
    14  H    0.236350
    15  H    0.266512
    16  Cu   1.911354
    17  H   -0.102419
    18  H   -0.003488
    19  H    0.009060
    20  C    0.045762
    21  C    0.371368
    22  H    0.000538
    23  C    0.047637
    24  H   -0.019491
    25  O   -0.975598
    26  C   -0.534493
    27  H    0.000197
    28  N   -0.604631
    29  C    1.807394
    30  O   -1.272577
    31  H    0.434610
    32  H   -0.019583
    33  Cl  -1.017944
    34  H   -0.052885
    35  H    0.027328
    36  O   -0.966769
    37  H    0.435685
    38  H    0.380616
    39  H    0.242916
    40  H    0.262832
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.244808
     2  C    0.144709
     3  C    0.019144
     7  C   -0.007953
    11  C    1.606371
    12  O   -1.220224
    13  N   -0.219828
    16  Cu   1.911354
    20  C    0.051531
    21  C    0.268949
    23  C    0.009100
    25  O   -0.540988
    26  C   -0.153878
    28  N   -0.098883
    29  C    1.807394
    30  O   -1.272577
    33  Cl  -1.017944
    36  O   -0.531084
 Electronic spatial extent (au):  <R**2>=           6846.6048
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.1369    Y=            -13.5281    Z=              1.1216  Tot=             13.7417
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -77.0215   YY=           -133.8274   ZZ=            -99.7923
   XY=              4.9490   XZ=              0.6410   YZ=             14.4685
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             26.5255   YY=            -30.2803   ZZ=              3.7548
   XY=              4.9490   XZ=              0.6410   YZ=             14.4685
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -1.5588  YYY=            -76.2544  ZZZ=             47.5375  XYY=             39.0620
  XXY=            -30.6620  XXZ=             30.1729  XZZ=              1.5532  YZZ=             -2.0312
  YYZ=             27.7049  XYZ=              6.0756
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5921.8427 YYYY=          -1720.3161 ZZZZ=           -769.8942 XXXY=            -37.7829
 XXXZ=            111.6460 YYYX=             73.9597 YYYZ=            109.5689 ZZZX=            -62.3176
 ZZZY=             64.6579 XXYY=          -1217.0334 XXZZ=          -1023.9604 YYZZ=           -423.0805
 XXYZ=             89.8501 YYXZ=             21.7916 ZZXY=             54.9154
 N-N= 2.170600660994D+03 E-N=-1.121422964366D+04  KE= 2.901018449937D+03
  Exact polarizability: 241.024   1.135 213.129   1.009   4.533 206.371
 Approx polarizability: 202.838   3.707 189.698  -1.567   2.643 187.596
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00229      -2.57692      -0.91951      -0.85957
     2  C(13)              0.00107       1.19920       0.42791       0.40001
     3  C(13)              0.00062       0.70220       0.25056       0.23423
     4  H(1)               0.00001       0.03233       0.01154       0.01078
     5  H(1)               0.00006       0.26707       0.09530       0.08909
     6  H(1)              -0.00001      -0.03018      -0.01077      -0.01007
     7  C(13)             -0.00003      -0.03124      -0.01115      -0.01042
     8  H(1)               0.00000       0.00548       0.00196       0.00183
     9  H(1)               0.00000      -0.01071      -0.00382      -0.00357
    10  H(1)               0.00001       0.05325       0.01900       0.01776
    11  C(13)             -0.00260      -2.92311      -1.04304      -0.97504
    12  O(17)              0.05373     -32.56788     -11.62103     -10.86348
    13  N(14)              0.07170      23.16772       8.26682       7.72792
    14  H(1)              -0.00126      -5.65272      -2.01703      -1.88554
    15  H(1)              -0.00150      -6.71981      -2.39780      -2.24149
    16  Cu(63)            -0.28741    -340.90492    -121.64335    -113.71364
    17  H(1)               0.00018       0.80729       0.28806       0.26928
    18  H(1)              -0.00001      -0.03011      -0.01074      -0.01004
    19  H(1)               0.00000      -0.01633      -0.00583      -0.00545
    20  C(13)              0.00036       0.40759       0.14544       0.13596
    21  C(13)             -0.00027      -0.29980      -0.10698      -0.10000
    22  H(1)              -0.00001      -0.04266      -0.01522      -0.01423
    23  C(13)             -0.00022      -0.24810      -0.08853      -0.08276
    24  H(1)              -0.00001      -0.03716      -0.01326      -0.01240
    25  O(17)              0.00196      -1.18993      -0.42460      -0.39692
    26  C(13)             -0.00054      -0.60403      -0.21553      -0.20148
    27  H(1)               0.00005       0.23562       0.08408       0.07859
    28  N(14)              0.07497      24.22304       8.64338       8.07994
    29  C(13)             -0.00336      -3.77333      -1.34642      -1.25865
    30  O(17)              0.04879     -29.57686     -10.55376      -9.86578
    31  H(1)              -0.00006      -0.28799      -0.10276      -0.09606
    32  H(1)              -0.00005      -0.20217      -0.07214      -0.06744
    33  Cl(35)            -0.00307      -1.34457      -0.47978      -0.44850
    34  H(1)               0.00017       0.73853       0.26352       0.24635
    35  H(1)               0.00000      -0.01022      -0.00365      -0.00341
    36  O(17)             -0.00016       0.09961       0.03554       0.03323
    37  H(1)               0.00001       0.03767       0.01344       0.01257
    38  H(1)               0.00064       2.84197       1.01409       0.94798
    39  H(1)              -0.00142      -6.32724      -2.25772      -2.11054
    40  H(1)              -0.00137      -6.10143      -2.17714      -2.03522
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006137     -0.003623     -0.002515
     2   Atom        0.005491     -0.002710     -0.002781
     3   Atom        0.001827     -0.000556     -0.001271
     4   Atom        0.000800      0.000066     -0.000866
     5   Atom        0.001070     -0.000464     -0.000606
     6   Atom        0.001318     -0.000659     -0.000659
     7   Atom        0.003259     -0.001586     -0.001673
     8   Atom        0.003837     -0.001892     -0.001945
     9   Atom        0.002915     -0.001427     -0.001488
    10   Atom        0.001723     -0.000898     -0.000825
    11   Atom        0.005872     -0.007472      0.001600
    12   Atom        0.001236     -0.083313      0.082077
    13   Atom        0.058172     -0.029025     -0.029147
    14   Atom       -0.004391      0.006646     -0.002256
    15   Atom        0.003471     -0.007365      0.003894
    16   Atom        1.681904     -2.868131      1.186227
    17   Atom        0.000912      0.002477     -0.003389
    18   Atom        0.001325     -0.000729     -0.000597
    19   Atom        0.001596     -0.000699     -0.000898
    20   Atom        0.001401     -0.000479     -0.000923
    21   Atom        0.002828     -0.000387     -0.002442
    22   Atom        0.001176     -0.000472     -0.000703
    23   Atom        0.000957     -0.000043     -0.000913
    24   Atom        0.000333      0.000267     -0.000600
    25   Atom        0.016869     -0.010619     -0.006250
    26   Atom        0.021160     -0.008409     -0.012751
    27   Atom        0.000697      0.000039     -0.000736
    28   Atom        0.079521     -0.088900      0.009379
    29   Atom        0.013567     -0.011247     -0.002320
    30   Atom        0.046034     -0.079461      0.033427
    31   Atom        0.001850     -0.001703     -0.000147
    32   Atom        0.000377      0.000434     -0.000811
    33   Atom       -0.003025      0.007163     -0.004138
    34   Atom        0.002383     -0.001500     -0.000883
    35   Atom        0.000544      0.002371     -0.002915
    36   Atom        0.009860     -0.006002     -0.003858
    37   Atom        0.000582     -0.002168      0.001586
    38   Atom        0.010747     -0.004171     -0.006576
    39   Atom       -0.001666     -0.004093      0.005759
    40   Atom       -0.002917     -0.000090      0.003007
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007100     -0.003772      0.000179
     2   Atom        0.000985      0.000039      0.000510
     3   Atom        0.001547     -0.000306     -0.000153
     4   Atom        0.001216     -0.000075     -0.000054
     5   Atom        0.000580      0.000144      0.000032
     6   Atom        0.000814     -0.000519     -0.000155
     7   Atom       -0.000472      0.000706     -0.000023
     8   Atom       -0.001785      0.001940     -0.000469
     9   Atom       -0.000669     -0.000365      0.000106
    10   Atom       -0.000254      0.000585     -0.000047
    11   Atom        0.010993     -0.005014      0.002280
    12   Atom        0.012019     -0.126883     -0.030250
    13   Atom        0.090351      0.090856      0.057108
    14   Atom        0.003934      0.003483      0.015162
    15   Atom        0.001127      0.016980     -0.002410
    16   Atom        1.438033     -0.680135      2.107571
    17   Atom       -0.005220      0.000578     -0.000838
    18   Atom       -0.001372      0.001372     -0.000703
    19   Atom       -0.000824      0.000434     -0.000144
    20   Atom       -0.001629      0.000844     -0.000636
    21   Atom       -0.003826      0.000262     -0.000211
    22   Atom       -0.001105     -0.000820      0.000441
    23   Atom       -0.001872     -0.000681      0.000690
    24   Atom       -0.002012     -0.001600      0.001565
    25   Atom        0.004131      0.002685      0.003877
    26   Atom        0.004096      0.001895      0.002329
    27   Atom       -0.001151      0.000382     -0.000285
    28   Atom       -0.018862     -0.131956      0.015657
    29   Atom        0.000587      0.002261      0.006224
    30   Atom        0.024436      0.132309      0.017071
    31   Atom        0.001572      0.002605      0.001343
    32   Atom       -0.001311     -0.000400      0.000426
    33   Atom       -0.003282      0.002035     -0.006563
    34   Atom        0.001640      0.001806      0.000794
    35   Atom        0.004996     -0.000797     -0.001070
    36   Atom        0.011136     -0.005949     -0.000826
    37   Atom        0.000846     -0.003118     -0.000506
    38   Atom       -0.010728      0.002234     -0.001731
    39   Atom        0.002893     -0.013755     -0.010130
    40   Atom       -0.003771     -0.009519      0.013785
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.086    -0.388    -0.362 -0.4911  0.7943 -0.3576
     1 C(13)  Bbb    -0.0026    -0.348    -0.124    -0.116  0.0396  0.4304  0.9018
              Bcc     0.0107     1.434     0.512     0.478  0.8702  0.4287 -0.2428
 
              Baa    -0.0033    -0.444    -0.158    -0.148 -0.0774  0.7187 -0.6910
     2 C(13)  Bbb    -0.0023    -0.309    -0.110    -0.103 -0.0902  0.6851  0.7228
              Bcc     0.0056     0.753     0.269     0.251  0.9929  0.1183  0.0118
 
              Baa    -0.0013    -0.177    -0.063    -0.059 -0.4296  0.8958  0.1138
     3 C(13)  Bbb    -0.0013    -0.175    -0.062    -0.058  0.1286 -0.0640  0.9896
              Bcc     0.0026     0.351     0.125     0.117  0.8938  0.4398 -0.0877
 
              Baa    -0.0009    -0.464    -0.166    -0.155  0.0461 -0.0018  0.9989
     4 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149 -0.5952  0.8030  0.0289
              Bcc     0.0017     0.910     0.325     0.304  0.8022  0.5959 -0.0360
 
              Baa    -0.0007    -0.354    -0.126    -0.118 -0.3244  0.8922  0.3144
     5 H(1)   Bbb    -0.0006    -0.327    -0.117    -0.109  0.0303 -0.3224  0.9461
              Bcc     0.0013     0.681     0.243     0.227  0.9454  0.3164  0.0775
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.3648  0.9174 -0.1591
     6 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138  0.1504  0.2267  0.9623
              Bcc     0.0017     0.924     0.330     0.308  0.9188  0.3272 -0.2207
 
              Baa    -0.0018    -0.239    -0.085    -0.080 -0.1580 -0.2670  0.9506
     7 C(13)  Bbb    -0.0016    -0.217    -0.077    -0.072  0.0525  0.9591  0.2781
              Bcc     0.0034     0.457     0.163     0.152  0.9860 -0.0939  0.1375
 
              Baa    -0.0026    -1.368    -0.488    -0.456 -0.3609 -0.3581  0.8611
     8 H(1)   Bbb    -0.0024    -1.261    -0.450    -0.421  0.1250  0.8964  0.4252
              Bcc     0.0049     2.629     0.938     0.877  0.9242 -0.2611  0.2788
 
              Baa    -0.0016    -0.840    -0.300    -0.280  0.0548  0.7355 -0.6753
     9 H(1)   Bbb    -0.0015    -0.786    -0.280    -0.262  0.1618  0.6608  0.7329
              Bcc     0.0030     1.626     0.580     0.542  0.9853 -0.1494 -0.0828
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.2292 -0.2520  0.9402
    10 H(1)   Bbb    -0.0009    -0.491    -0.175    -0.164  0.0337  0.9633  0.2664
              Bcc     0.0019     1.000     0.357     0.334  0.9728 -0.0927  0.2123
 
              Baa    -0.0149    -1.998    -0.713    -0.666 -0.5005  0.8238 -0.2661
    11 C(13)  Bbb     0.0018     0.247     0.088     0.082  0.1256  0.3733  0.9192
              Bcc     0.0130     1.751     0.625     0.584  0.8566  0.4266 -0.2903
 
              Baa    -0.0977     7.069     2.522     2.358  0.6004  0.6031  0.5252
    12 O(17)  Bbb    -0.0809     5.856     2.089     1.953 -0.5475  0.7887 -0.2798
              Bcc     0.1786   -12.925    -4.612    -4.311 -0.5830 -0.1196  0.8037
 
              Baa    -0.0864    -3.331    -1.189    -1.111 -0.3528 -0.3198  0.8793
    13 N(14)  Bbb    -0.0857    -3.307    -1.180    -1.103 -0.5631  0.8231  0.0734
              Bcc     0.1721     6.638     2.369     2.214  0.7473  0.4693  0.4705
 
              Baa    -0.0136    -7.271    -2.595    -2.426 -0.0513 -0.5917  0.8045
    14 H(1)   Bbb    -0.0055    -2.952    -1.053    -0.985  0.9748 -0.2048 -0.0884
              Bcc     0.0192    10.224     3.648     3.410  0.2171  0.7797  0.5873
 
              Baa    -0.0142    -7.582    -2.706    -2.529 -0.6618  0.3435  0.6664
    15 H(1)   Bbb    -0.0065    -3.459    -1.234    -1.154  0.2669  0.9386 -0.2188
              Bcc     0.0207    11.042     3.940     3.683  0.7006 -0.0331  0.7128
 
              Baa    -4.1952  -593.959  -211.939  -198.123 -0.2611  0.8872 -0.3805
    16 Cu(63) Bbb     2.0355   288.189   102.833    96.130  0.5987  0.4580  0.6571
              Bcc     2.1597   305.770   109.106   101.994  0.7572 -0.0562 -0.6508
 
              Baa    -0.0037    -1.950    -0.696    -0.650  0.6028  0.5871  0.5403
    17 H(1)   Bbb    -0.0034    -1.823    -0.650    -0.608 -0.4643 -0.2925  0.8360
              Bcc     0.0071     3.773     1.346     1.258 -0.6488  0.7548 -0.0963
 
              Baa    -0.0014    -0.756    -0.270    -0.252  0.3992  0.9100  0.1122
    18 H(1)   Bbb    -0.0013    -0.699    -0.249    -0.233 -0.4285  0.0770  0.9002
              Bcc     0.0027     1.455     0.519     0.485  0.8106 -0.4074  0.4207
 
              Baa    -0.0010    -0.519    -0.185    -0.173 -0.0158  0.4269  0.9041
    19 H(1)   Bbb    -0.0010    -0.513    -0.183    -0.171  0.3416  0.8522 -0.3964
              Bcc     0.0019     1.032     0.368     0.344  0.9397 -0.3025  0.1593
 
              Baa    -0.0015    -0.199    -0.071    -0.066  0.3472  0.8352  0.4265
    20 C(13)  Bbb    -0.0012    -0.157    -0.056    -0.052 -0.4434 -0.2545  0.8594
              Bcc     0.0027     0.356     0.127     0.119  0.8263 -0.4875  0.2819
 
              Baa    -0.0029    -0.393    -0.140    -0.131  0.5502  0.8326  0.0639
    21 C(13)  Bbb    -0.0025    -0.329    -0.118    -0.110 -0.0710 -0.0297  0.9970
              Bcc     0.0054     0.723     0.258     0.241  0.8320 -0.5531  0.0428
 
              Baa    -0.0010    -0.559    -0.200    -0.187  0.1590  0.7743 -0.6125
    22 H(1)   Bbb    -0.0010    -0.532    -0.190    -0.177  0.5101  0.4668  0.7224
              Bcc     0.0020     1.091     0.389     0.364  0.8453 -0.4273 -0.3207
 
              Baa    -0.0015    -0.205    -0.073    -0.068  0.5095  0.7954 -0.3284
    23 C(13)  Bbb    -0.0011    -0.151    -0.054    -0.050  0.4023  0.1172  0.9080
              Bcc     0.0027     0.356     0.127     0.119  0.7607 -0.5947 -0.2602
 
              Baa    -0.0018    -0.968    -0.345    -0.323  0.3795 -0.2929  0.8776
    24 H(1)   Bbb    -0.0017    -0.914    -0.326    -0.305  0.6802  0.7313 -0.0501
              Bcc     0.0035     1.882     0.671     0.628  0.6271 -0.6160 -0.4768
 
              Baa    -0.0131     0.945     0.337     0.315 -0.0793  0.8794 -0.4694
    25 O(17)  Bbb    -0.0049     0.351     0.125     0.117 -0.1932  0.4484  0.8727
              Bcc     0.0179    -1.296    -0.462    -0.432  0.9780  0.1599  0.1343
 
              Baa    -0.0138    -1.847    -0.659    -0.616 -0.0033 -0.3968  0.9179
    26 C(13)  Bbb    -0.0081    -1.086    -0.387    -0.362 -0.1524  0.9074  0.3917
              Bcc     0.0219     2.933     1.047     0.978  0.9883  0.1387  0.0634
 
              Baa    -0.0008    -0.444    -0.158    -0.148 -0.4635 -0.3455  0.8159
    27 H(1)   Bbb    -0.0008    -0.442    -0.158    -0.147  0.4143  0.7295  0.5443
              Bcc     0.0017     0.885     0.316     0.295  0.7833 -0.5903  0.1950
 
              Baa    -0.0926    -3.573    -1.275    -1.192  0.4871 -0.5107  0.7085
    28 N(14)  Bbb    -0.0906    -3.493    -1.246    -1.165  0.3737  0.8551  0.3594
              Bcc     0.1832     7.065     2.521     2.357  0.7894 -0.0897 -0.6073
 
              Baa    -0.0145    -1.939    -0.692    -0.647  0.0185  0.8882 -0.4591
    29 C(13)  Bbb     0.0005     0.064     0.023     0.021 -0.1713  0.4552  0.8737
              Bcc     0.0140     1.875     0.669     0.625  0.9850  0.0625  0.1606
 
              Baa    -0.0945     6.835     2.439     2.280  0.6724 -0.3581 -0.6478
    30 O(17)  Bbb    -0.0811     5.871     2.095     1.958  0.1706  0.9266 -0.3351
              Bcc     0.1756   -12.706    -4.534    -4.238  0.7203  0.1148  0.6841
 
              Baa    -0.0025    -1.323    -0.472    -0.441 -0.0452  0.8867 -0.4601
    31 H(1)   Bbb    -0.0019    -0.993    -0.354    -0.331 -0.6320  0.3313  0.7006
              Bcc     0.0043     2.316     0.827     0.773  0.7736  0.3225  0.5454
 
              Baa    -0.0009    -0.503    -0.180    -0.168 -0.0755 -0.3596  0.9300
    32 H(1)   Bbb    -0.0009    -0.481    -0.172    -0.160  0.7271  0.6184  0.2981
              Bcc     0.0018     0.984     0.351     0.328 -0.6823  0.6988  0.2148
 
              Baa    -0.0072    -0.378    -0.135    -0.126 -0.1423  0.3839  0.9123
    33 Cl(35) Bbb    -0.0040    -0.209    -0.074    -0.070  0.9550  0.2955  0.0246
              Bcc     0.0112     0.586     0.209     0.196 -0.2602  0.8748 -0.4087
 
              Baa    -0.0021    -1.137    -0.406    -0.379 -0.2426  0.9385 -0.2458
    34 H(1)   Bbb    -0.0017    -0.895    -0.319    -0.299 -0.4430  0.1183  0.8887
              Bcc     0.0038     2.032     0.725     0.678  0.8631  0.3244  0.3870
 
              Baa    -0.0036    -1.937    -0.691    -0.646  0.7499 -0.6480 -0.1336
    35 H(1)   Bbb    -0.0031    -1.649    -0.588    -0.550  0.1905  0.0180  0.9815
              Bcc     0.0067     3.586     1.280     1.196  0.6336  0.7615 -0.1369
 
              Baa    -0.0123     0.889     0.317     0.297 -0.4889  0.8316 -0.2635
    36 O(17)  Bbb    -0.0049     0.351     0.125     0.117  0.1057  0.3563  0.9284
              Bcc     0.0171    -1.240    -0.443    -0.414  0.8659  0.4260 -0.2621
 
              Baa    -0.0025    -1.345    -0.480    -0.449 -0.5097  0.8111 -0.2870
    37 H(1)   Bbb    -0.0019    -0.990    -0.353    -0.330  0.5669  0.5675  0.5971
              Bcc     0.0044     2.335     0.833     0.779 -0.6472 -0.1417  0.7491
 
              Baa    -0.0099    -5.262    -1.878    -1.755  0.4413  0.8821  0.1647
    38 H(1)   Bbb    -0.0068    -3.642    -1.299    -1.215 -0.1809 -0.0924  0.9792
              Bcc     0.0167     8.904     3.177     2.970  0.8789 -0.4619  0.1188
 
              Baa    -0.0143    -7.634    -2.724    -2.547  0.5966  0.4736  0.6479
    39 H(1)   Bbb    -0.0060    -3.200    -1.142    -1.067 -0.6058  0.7953 -0.0235
              Bcc     0.0203    10.834     3.866     3.614 -0.5264 -0.3785  0.7613
 
              Baa    -0.0140    -7.463    -2.663    -2.490  0.4037 -0.5867  0.7020
    40 H(1)   Bbb    -0.0055    -2.951    -1.053    -0.984  0.8232  0.5677  0.0011
              Bcc     0.0195    10.414     3.716     3.474 -0.3992  0.5774  0.7122
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul 29 10:59:47 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul 29 11:00:06 2021, MaxMem=  4294967296 cpu:       305.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 11:00:06 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 11:10:00 2021, MaxMem=  4294967296 cpu:      9483.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.40713054D-01-5.32238374D+00 4.41284989D-01
 Polarizability= 2.41024292D+02 1.13514862D+00 2.13128953D+02
                 1.00910645D+00 4.53311721D+00 2.06371358D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000056268   -0.000066240    0.000249688
      2        6          -0.000006663    0.000061361   -0.000092375
      3        6           0.000024779   -0.000030095    0.000029347
      4        1          -0.000013022    0.000007115    0.000009353
      5        1           0.000018031    0.000015457    0.000003805
      6        1          -0.000003914    0.000013115   -0.000003177
      7        6           0.000017336    0.000012080    0.000008446
      8        1           0.000010670    0.000013647   -0.000006789
      9        1           0.000003518    0.000010608   -0.000009420
     10        1           0.000010006   -0.000002820   -0.000004783
     11        6          -0.000268641   -0.000142754    0.000083812
     12        8           0.000369403    0.000067843   -0.000092888
     13        7           0.000418411    0.000013235    0.000082438
     14        1          -0.000163204   -0.000086309   -0.000030266
     15        1           0.000060341    0.000091629    0.000002443
     16       29          -0.005947443    0.004240743   -0.000449666
     17        1           0.001384834   -0.021214277    0.001259931
     18        1           0.000323551   -0.000186513    0.000120285
     19        1          -0.002407083    0.000288446   -0.001320921
     20        6          -0.000807181    0.003098841    0.002787995
     21        6           0.055757208   -0.041224581   -0.027853143
     22        1          -0.001368039    0.001709519    0.002073495
     23        6          -0.000031269   -0.005295475   -0.000644559
     24        1           0.000125879    0.000321830    0.000831564
     25        8           0.000671031   -0.000016519    0.005175418
     26        6          -0.001811610    0.040559851    0.013055847
     27        1          -0.002497786   -0.000167917   -0.000566251
     28        7          -0.012894879    0.025969351   -0.035353100
     29        6           0.024721449    0.025192688   -0.019256479
     30        8          -0.010391334    0.008606452    0.003738127
     31        1          -0.000264125   -0.001874164    0.001505024
     32        1          -0.000796035   -0.001083720   -0.000076201
     33       17           0.000298885   -0.000586513    0.000096118
     34        1           0.000001602   -0.000008692    0.000006503
     35        1           0.000012443    0.000025723   -0.000016865
     36        8           0.000130340    0.000057501   -0.000147789
     37        1          -0.000019631    0.000016462    0.000025472
     38        1          -0.044909490   -0.037407760    0.059741334
     39        1          -0.000143041   -0.001274710   -0.003672742
     40        1           0.000440943    0.000275562   -0.001289030
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.059741334 RMS     0.012557289
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 11:10:00 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.080716150 RMS     0.008849981
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .88500D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00481  -0.00016   0.00133   0.00228   0.00234
     Eigenvalues ---    0.00257   0.00291   0.00317   0.00353   0.00359
     Eigenvalues ---    0.00479   0.00710   0.00904   0.01074   0.01216
     Eigenvalues ---    0.01355   0.01635   0.01789   0.02035   0.02161
     Eigenvalues ---    0.02910   0.02992   0.03256   0.03559   0.03600
     Eigenvalues ---    0.03740   0.03895   0.04220   0.04329   0.04421
     Eigenvalues ---    0.04567   0.04602   0.04642   0.04735   0.04783
     Eigenvalues ---    0.04830   0.04864   0.04904   0.04911   0.04982
     Eigenvalues ---    0.05048   0.05147   0.05210   0.05256   0.05541
     Eigenvalues ---    0.05857   0.05966   0.06284   0.06489   0.07666
     Eigenvalues ---    0.08212   0.09115   0.09771   0.11583   0.12665
     Eigenvalues ---    0.12675   0.12926   0.13050   0.13237   0.13872
     Eigenvalues ---    0.14421   0.14663   0.15231   0.15653   0.15740
     Eigenvalues ---    0.15864   0.16151   0.16259   0.16601   0.17649
     Eigenvalues ---    0.19105   0.19408   0.19537   0.20793   0.21386
     Eigenvalues ---    0.21915   0.23581   0.24486   0.27522   0.29697
     Eigenvalues ---    0.30492   0.31112   0.31271   0.31573   0.32219
     Eigenvalues ---    0.32464   0.34296   0.34984   0.35006   0.35190
     Eigenvalues ---    0.35197   0.35317   0.35412   0.35469   0.35660
     Eigenvalues ---    0.35766   0.36097   0.36206   0.36251   0.36468
     Eigenvalues ---    0.37044   0.37641   0.40672   0.46588   0.46924
     Eigenvalues ---    0.47726   0.47921   0.49759   0.50178   0.51488
     Eigenvalues ---    0.54982   0.55166   0.79372   0.81374
 Eigenvalue     1 is  -4.81D-03 should be greater than     0.000000 Eigenvector:
                         D110      D109      D108      D117       D99
   1                    0.31935   0.29324   0.28829  -0.28189   0.26589
                         D118      D102      D105       A66       D98
   1                   -0.26446   0.26033   0.24668   0.21483   0.20486
 Eigenvalue     2 is  -1.59D-04 should be greater than     0.000000 Eigenvector:
                          D65       D64       D63       D57       D61
   1                   -0.24275  -0.23745  -0.22256  -0.21996  -0.21345
                          D53       D68       D67       D56       D66
   1                   -0.19438  -0.18808  -0.18278  -0.16852  -0.16789
 RFO step:  Lambda=-7.20599999D-02 EMin=-4.80831757D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.580
 Iteration  1 RMS(Cart)=  0.13349260 RMS(Int)=  0.00636226
 Iteration  2 RMS(Cart)=  0.01123892 RMS(Int)=  0.00218371
 Iteration  3 RMS(Cart)=  0.00006580 RMS(Int)=  0.00218345
 Iteration  4 RMS(Cart)=  0.00000024 RMS(Int)=  0.00218345
 ITry= 1 IFail=0 DXMaxC= 6.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91827   0.00000   0.00000   0.00055   0.00055   2.91881
    R2        2.85332  -0.00007   0.00000  -0.00010  -0.00063   2.85268
    R3        2.79030   0.00009   0.00000   0.00147   0.00124   2.79154
    R4        2.05214  -0.00003   0.00000  -0.00026  -0.00026   2.05188
    R5        2.88057  -0.00002   0.00000  -0.00035  -0.00035   2.88022
    R6        2.88316   0.00004   0.00000  -0.00001  -0.00001   2.88316
    R7        2.05561   0.00000   0.00000  -0.00004  -0.00004   2.05558
    R8        2.05228  -0.00002   0.00000  -0.00008  -0.00008   2.05220
    R9        2.05079  -0.00001   0.00000  -0.00001  -0.00001   2.05078
   R10        2.04729   0.00000   0.00000   0.00003   0.00003   2.04732
   R11        2.05317   0.00002   0.00000  -0.00024  -0.00024   2.05292
   R12        2.05376  -0.00001   0.00000   0.00027   0.00027   2.05403
   R13        2.04953  -0.00001   0.00000   0.00000   0.00000   2.04953
   R14        2.29829   0.00007   0.00000   0.00019  -0.00004   2.29826
   R15        2.45078  -0.00018   0.00000  -0.00005  -0.00005   2.45074
   R16        3.82051  -0.00026   0.00000  -0.00703  -0.00668   3.81383
   R17        1.90391   0.00003   0.00000   0.00005   0.00005   1.90396
   R18        1.90830   0.00004   0.00000  -0.00027  -0.00027   1.90804
   R19        3.87676  -0.00030   0.00000   0.00353   0.00388   3.88064
   R20        3.89166   0.00360   0.00000  -0.00249  -0.00310   3.88857
   R21        3.84553   0.00303   0.00000   0.01652   0.01243   3.85796
   R22        4.60173  -0.00064   0.00000  -0.00450  -0.00450   4.59724
   R23        2.05793   0.00882   0.00000  -0.01111  -0.01111   2.04681
   R24        2.04812  -0.00005   0.00000   0.00193   0.00193   2.05005
   R25        2.05243  -0.00159   0.00000  -0.00154  -0.00154   2.05088
   R26        2.88106  -0.00337   0.00000  -0.00425  -0.00425   2.87681
   R27        2.04939  -0.00044   0.00000   0.00046   0.00046   2.04985
   R28        2.88554  -0.00066   0.00000  -0.00068  -0.00068   2.88485
   R29        2.92474   0.06875   0.00000   0.03350   0.03350   2.95824
   R30        2.05326  -0.00111   0.00000   0.00048   0.00048   2.05374
   R31        2.05114  -0.00068   0.00000   0.00027   0.00027   2.05141
   R32        2.04940   0.00092   0.00000   0.00158   0.00158   2.05098
   R33        2.44957   0.00281   0.00000   0.00422   0.00422   2.45380
   R34        1.81709   0.00044   0.00000  -0.00007  -0.00007   1.81701
   R35        2.78665   0.03600   0.00000   0.01931   0.02257   2.80921
   R36        2.84988   0.00464   0.00000  -0.02433  -0.02082   2.82906
   R37        1.91826   0.08072   0.00000   0.06483   0.06483   1.98309
   R38        1.90820   0.00119   0.00000   0.00208   0.00208   1.91028
   R39        1.90319   0.00051   0.00000   0.00101   0.00101   1.90420
   R40        2.29897   0.01381   0.00000   0.00998   0.00958   2.30854
   R41        1.81696   0.00002   0.00000  -0.00007  -0.00007   1.81689
    A1        2.00630  -0.00001   0.00000  -0.00455  -0.00444   2.00186
    A2        1.96244  -0.00018   0.00000  -0.00093  -0.00073   1.96172
    A3        1.89291   0.00010   0.00000   0.00068   0.00060   1.89351
    A4        1.87441   0.00010   0.00000   0.00158   0.00124   1.87565
    A5        1.83595  -0.00002   0.00000   0.00164   0.00173   1.83767
    A6        1.88440   0.00002   0.00000   0.00212   0.00213   1.88652
    A7        1.97157   0.00004   0.00000   0.00054   0.00054   1.97212
    A8        1.96330  -0.00006   0.00000  -0.00117  -0.00117   1.96212
    A9        1.81037   0.00000   0.00000  -0.00022  -0.00022   1.81015
   A10        1.94969   0.00002   0.00000  -0.00005  -0.00005   1.94964
   A11        1.86801   0.00000   0.00000   0.00005   0.00005   1.86806
   A12        1.89116  -0.00001   0.00000   0.00095   0.00095   1.89211
   A13        1.94196   0.00003   0.00000  -0.00007  -0.00007   1.94189
   A14        1.90602  -0.00004   0.00000  -0.00027  -0.00027   1.90574
   A15        1.95401  -0.00002   0.00000   0.00005   0.00005   1.95405
   A16        1.88300   0.00001   0.00000   0.00033   0.00033   1.88333
   A17        1.89167   0.00000   0.00000   0.00017   0.00017   1.89184
   A18        1.88501   0.00001   0.00000  -0.00020  -0.00020   1.88481
   A19        1.96853   0.00000   0.00000  -0.00030  -0.00030   1.96823
   A20        1.94036   0.00003   0.00000  -0.00013  -0.00013   1.94023
   A21        1.91514   0.00000   0.00000   0.00026   0.00026   1.91539
   A22        1.88408  -0.00001   0.00000  -0.00070  -0.00070   1.88338
   A23        1.87505  -0.00001   0.00000   0.00127   0.00127   1.87632
   A24        1.87728   0.00000   0.00000  -0.00036  -0.00036   1.87691
   A25        2.13876  -0.00009   0.00000   0.00096   0.00061   2.13937
   A26        2.01208   0.00005   0.00000  -0.00110  -0.00092   2.01116
   A27        2.13195   0.00005   0.00000   0.00021   0.00038   2.13233
   A28        2.02086  -0.00002   0.00000   0.00096   0.00159   2.02245
   A29        1.91020  -0.00005   0.00000  -0.00036  -0.00058   1.90962
   A30        1.92420   0.00008   0.00000   0.00193   0.00188   1.92608
   A31        1.97293  -0.00012   0.00000  -0.00142  -0.00106   1.97188
   A32        1.85255  -0.00002   0.00000   0.00045   0.00053   1.85308
   A33        1.98585   0.00017   0.00000  -0.00716  -0.00731   1.97854
   A34        1.81158  -0.00005   0.00000   0.00734   0.00726   1.81884
   A35        1.40685   0.00013   0.00000   0.00244   0.00160   1.40845
   A36        2.80185   0.00032   0.00000   0.00895   0.00846   2.81032
   A37        1.59722   0.00121   0.00000  -0.00546  -0.00416   1.59306
   A38        1.76541   0.00003   0.00000   0.00020   0.00024   1.76565
   A39        1.77648  -0.00048   0.00000  -0.00176  -0.00073   1.77574
   A40        2.81227   0.00321   0.00000  -0.01656  -0.01621   2.79606
   A41        1.71582   0.00020   0.00000   0.01615   0.01597   1.73179
   A42        1.39877   0.00016   0.00000   0.00254   0.00114   1.39991
   A43        1.70390  -0.00027   0.00000  -0.01069  -0.01032   1.69359
   A44        1.74592  -0.00333   0.00000   0.00089   0.00078   1.74670
   A45        1.88919   0.00085   0.00000  -0.00001  -0.00001   1.88918
   A46        1.96553   0.00148   0.00000  -0.00179  -0.00180   1.96373
   A47        1.87711   0.00044   0.00000   0.00100   0.00100   1.87811
   A48        1.94438  -0.00270   0.00000  -0.00123  -0.00123   1.94315
   A49        1.88356   0.00274   0.00000   0.00253   0.00253   1.88609
   A50        1.90120  -0.00261   0.00000  -0.00022  -0.00022   1.90098
   A51        1.88751  -0.00269   0.00000   0.01044   0.01039   1.89790
   A52        1.89859  -0.00623   0.00000  -0.01179  -0.01177   1.88682
   A53        1.86470   0.01045   0.00000  -0.00744  -0.00738   1.85732
   A54        1.91762   0.00517   0.00000   0.00562   0.00568   1.92330
   A55        1.97957  -0.00826   0.00000  -0.01550  -0.01558   1.96399
   A56        1.91352   0.00148   0.00000   0.01793   0.01800   1.93152
   A57        1.92909  -0.00370   0.00000   0.00175   0.00174   1.93083
   A58        1.98073  -0.00034   0.00000  -0.01073  -0.01073   1.97000
   A59        1.91205   0.00085   0.00000   0.00328   0.00327   1.91532
   A60        1.88309   0.00161   0.00000   0.00254   0.00254   1.88563
   A61        1.88673   0.00185   0.00000   0.00133   0.00133   1.88805
   A62        1.86901  -0.00002   0.00000   0.00230   0.00231   1.87131
   A63        1.93310  -0.00058   0.00000  -0.00465  -0.00465   1.92845
   A64        1.92958   0.02153   0.00000   0.08189   0.06211   1.99170
   A65        1.96223   0.02279   0.00000   0.16617   0.15844   2.12067
   A66        1.05764   0.02346   0.00000   0.16986   0.16495   1.22260
   A67        1.85110  -0.01125   0.00000   0.01595   0.00610   1.85720
   A68        1.34571   0.01157   0.00000   0.10543   0.10676   1.45247
   A69        1.32078   0.00105   0.00000  -0.00477  -0.01038   1.31041
   A70        1.94410   0.00142   0.00000  -0.02344  -0.01831   1.92578
   A71        1.82061  -0.00346   0.00000  -0.00871  -0.00914   1.81147
   A72        1.98876   0.00365   0.00000   0.02949   0.02690   2.01565
   A73        1.92927   0.00341   0.00000   0.01635   0.01498   1.94425
   A74        1.92417  -0.00419   0.00000  -0.00786  -0.00949   1.91469
   A75        1.85180  -0.00069   0.00000  -0.00418  -0.00332   1.84848
   A76        2.01321   0.00456   0.00000   0.01634   0.01329   2.02650
   A77        2.13993  -0.00535   0.00000  -0.00690  -0.00994   2.12999
   A78        2.13003   0.00079   0.00000  -0.00938  -0.00336   2.12667
   A79        2.00389   0.00373   0.00000  -0.00326  -0.00469   1.99920
   A80        1.93115   0.00004   0.00000   0.00078   0.00078   1.93193
    D1       -1.35014   0.00002   0.00000   0.00179   0.00169  -1.34845
    D2        0.87697   0.00003   0.00000   0.00118   0.00108   0.87805
    D3        2.91675  -0.00001   0.00000   0.00161   0.00150   2.91825
    D4        2.78117   0.00004   0.00000   0.00405   0.00414   2.78531
    D5       -1.27491   0.00006   0.00000   0.00344   0.00353  -1.27137
    D6        0.76487   0.00002   0.00000   0.00386   0.00396   0.76883
    D7        0.69865   0.00006   0.00000   0.00154   0.00155   0.70020
    D8        2.92576   0.00007   0.00000   0.00093   0.00094   2.92670
    D9       -1.31765   0.00004   0.00000   0.00135   0.00136  -1.31629
   D10       -2.26132   0.00028   0.00000   0.02815   0.02824  -2.23308
   D11        0.90974   0.00010   0.00000   0.02566   0.02563   0.93537
   D12       -0.06321   0.00010   0.00000   0.02490   0.02506  -0.03816
   D13        3.10785  -0.00007   0.00000   0.02240   0.02245   3.13030
   D14        1.94109   0.00016   0.00000   0.02878   0.02885   1.96994
   D15       -1.17104  -0.00001   0.00000   0.02629   0.02625  -1.14479
   D16       -1.69300   0.00002   0.00000  -0.04887  -0.04885  -1.74185
   D17        0.33845   0.00001   0.00000  -0.04743  -0.04747   0.29098
   D18        2.35717  -0.00007   0.00000  -0.03790  -0.03782   2.31935
   D19        2.36624   0.00009   0.00000  -0.04352  -0.04353   2.32271
   D20       -1.88550   0.00008   0.00000  -0.04209  -0.04215  -1.92765
   D21        0.13322  -0.00001   0.00000  -0.03255  -0.03250   0.10072
   D22        0.39448   0.00005   0.00000  -0.04720  -0.04715   0.34734
   D23        2.42593   0.00004   0.00000  -0.04576  -0.04576   2.38017
   D24       -1.83853  -0.00004   0.00000  -0.03623  -0.03612  -1.87465
   D25       -0.91179  -0.00002   0.00000  -0.00107  -0.00107  -0.91286
   D26       -2.98850  -0.00003   0.00000  -0.00126  -0.00126  -2.98976
   D27        1.20798  -0.00001   0.00000  -0.00086  -0.00086   1.20712
   D28        3.13717   0.00001   0.00000   0.00012   0.00012   3.13730
   D29        1.06046   0.00000   0.00000  -0.00007  -0.00007   1.06039
   D30       -1.02624   0.00003   0.00000   0.00033   0.00033  -1.02591
   D31        1.06977   0.00001   0.00000  -0.00103  -0.00103   1.06874
   D32       -1.00694   0.00000   0.00000  -0.00122  -0.00122  -1.00816
   D33       -3.09364   0.00002   0.00000  -0.00082  -0.00082  -3.09447
   D34        0.90589  -0.00002   0.00000  -0.00370  -0.00370   0.90219
   D35       -1.21318  -0.00002   0.00000  -0.00248  -0.00248  -1.21566
   D36        2.99553  -0.00003   0.00000  -0.00211  -0.00211   2.99342
   D37       -3.13865   0.00001   0.00000  -0.00397  -0.00397   3.14056
   D38        1.02546   0.00001   0.00000  -0.00276  -0.00276   1.02271
   D39       -1.04901  -0.00001   0.00000  -0.00239  -0.00239  -1.05140
   D40       -1.08511   0.00002   0.00000  -0.00335  -0.00335  -1.08846
   D41        3.07901   0.00002   0.00000  -0.00214  -0.00214   3.07687
   D42        1.00454   0.00001   0.00000  -0.00177  -0.00177   1.00277
   D43       -0.04259  -0.00015   0.00000  -0.00432  -0.00452  -0.04710
   D44        3.06753   0.00004   0.00000  -0.00168  -0.00176   3.06578
   D45        3.11468   0.00011   0.00000   0.00306   0.00312   3.11780
   D46        0.00243  -0.00007   0.00000   0.00057   0.00052   0.00295
   D47        0.09459   0.00012   0.00000  -0.01227  -0.01215   0.08244
   D48       -1.62994   0.00110   0.00000  -0.01631  -0.01694  -1.64687
   D49       -2.74616  -0.00280   0.00000   0.00456   0.00449  -2.74167
   D50        1.78234   0.00035   0.00000   0.00476   0.00453   1.78688
   D51       -0.12604  -0.00005   0.00000   0.02572   0.02565  -0.10039
   D52        2.67246   0.00026   0.00000   0.03513   0.03452   2.70698
   D53        1.03186  -0.00015   0.00000   0.03925   0.03964   1.07149
   D54       -1.87166  -0.00006   0.00000   0.02752   0.02744  -1.84422
   D55       -2.31898  -0.00001   0.00000   0.03343   0.03341  -2.28557
   D56        0.47952   0.00030   0.00000   0.04284   0.04228   0.52180
   D57       -1.16107  -0.00012   0.00000   0.04696   0.04739  -1.11368
   D58        2.21859  -0.00003   0.00000   0.03523   0.03520   2.25379
   D59        1.95879  -0.00004   0.00000   0.03190   0.03194   1.99073
   D60       -1.52589   0.00026   0.00000   0.04131   0.04081  -1.48508
   D61        3.11670  -0.00015   0.00000   0.04543   0.04592  -3.12057
   D62        0.21318  -0.00006   0.00000   0.03370   0.03373   0.24690
   D63       -0.84792   0.00195   0.00000   0.06347   0.06418  -0.78374
   D64       -2.92942  -0.00078   0.00000   0.06118   0.06093  -2.86849
   D65        1.34237   0.00037   0.00000   0.05702   0.05736   1.39974
   D66       -2.50878   0.00277   0.00000   0.05694   0.05733  -2.45145
   D67        1.69290   0.00004   0.00000   0.05465   0.05409   1.74699
   D68       -0.31849   0.00119   0.00000   0.05049   0.05052  -0.26797
   D69        0.29922   0.00605   0.00000   0.04020   0.04084   0.34006
   D70       -1.78229   0.00331   0.00000   0.03791   0.03760  -1.74469
   D71        2.48950   0.00446   0.00000   0.03375   0.03403   2.52353
   D72        2.02580   0.00271   0.00000   0.04304   0.04335   2.06915
   D73       -0.05571  -0.00003   0.00000   0.04074   0.04011  -0.01560
   D74       -2.06710   0.00112   0.00000   0.03658   0.03654  -2.03056
   D75        2.75132  -0.00014   0.00000  -0.02750  -0.02748   2.72384
   D76        1.62230  -0.00016   0.00000  -0.04057  -0.04076   1.58154
   D77       -0.08150   0.00017   0.00000  -0.03897  -0.03850  -0.12000
   D78       -1.75855  -0.00010   0.00000  -0.02825  -0.02796  -1.78651
   D79       -0.93150  -0.00417   0.00000  -0.00927  -0.00923  -0.94073
   D80       -3.00148   0.00198   0.00000  -0.00441  -0.00444  -3.00593
   D81        1.13335   0.00206   0.00000  -0.02095  -0.02095   1.11239
   D82       -3.05801  -0.00437   0.00000  -0.00706  -0.00702  -3.06503
   D83        1.15520   0.00179   0.00000  -0.00220  -0.00224   1.15296
   D84       -0.99316   0.00186   0.00000  -0.01874  -0.01875  -1.01191
   D85        1.14936  -0.00444   0.00000  -0.00929  -0.00925   1.14011
   D86       -0.92062   0.00171   0.00000  -0.00444  -0.00447  -0.92509
   D87       -3.06898   0.00179   0.00000  -0.02097  -0.02098  -3.08996
   D88       -3.10577   0.00418   0.00000  -0.00796  -0.00795  -3.11372
   D89        1.05926   0.00507   0.00000  -0.00500  -0.00499   1.05427
   D90       -1.02854   0.00472   0.00000  -0.00319  -0.00318  -1.03172
   D91       -1.04263   0.00023   0.00000   0.00097   0.00091  -1.04172
   D92        3.12240   0.00111   0.00000   0.00393   0.00386   3.12627
   D93        1.03460   0.00077   0.00000   0.00573   0.00568   1.04027
   D94        1.14409  -0.00564   0.00000  -0.00234  -0.00229   1.14180
   D95       -0.97407  -0.00475   0.00000   0.00062   0.00067  -0.97340
   D96       -3.06187  -0.00510   0.00000   0.00243   0.00248  -3.05939
   D97       -0.81275  -0.00903   0.00000  -0.05627  -0.06134  -0.87409
   D98        1.25236   0.00600   0.00000   0.12654   0.13549   1.38784
   D99        0.25176   0.00581   0.00000   0.14391   0.14016   0.39192
   D100      -2.89073  -0.00779   0.00000  -0.05516  -0.06034  -2.95106
   D101      -0.82563   0.00725   0.00000   0.12764   0.13649  -0.68914
   D102      -1.82622   0.00705   0.00000   0.14502   0.14116  -1.68506
   D103       1.24185  -0.00977   0.00000  -0.06495  -0.07004   1.17181
   D104      -2.97623   0.00527   0.00000   0.11786   0.12679  -2.84945
   D105       2.30636   0.00508   0.00000   0.13524   0.13146   2.43782
   D106      -3.12403   0.00281   0.00000   0.03162   0.03159  -3.09244
   D107       0.02270   0.00120   0.00000   0.02035   0.02038   0.04309
   D108       1.70650   0.02330   0.00000   0.21349   0.21114   1.91764
   D109      -2.56110   0.02198   0.00000   0.19868   0.19789  -2.36320
   D110      -0.51922   0.02065   0.00000   0.19865   0.19702  -0.32220
   D111      -0.42522  -0.00973   0.00000  -0.04519  -0.04435  -0.46957
   D112       1.59037  -0.01104   0.00000  -0.06000  -0.05760   1.53278
   D113      -2.65094  -0.01238   0.00000  -0.06003  -0.05847  -2.70941
   D114       0.80923  -0.00026   0.00000  -0.01530  -0.01824   0.79099
   D115       2.82482  -0.00158   0.00000  -0.03011  -0.03149   2.79333
   D116      -1.41649  -0.00291   0.00000  -0.03014  -0.03237  -1.44886
   D117       1.44173  -0.02280   0.00000  -0.20232  -0.20216   1.23957
   D118      -1.70497  -0.02123   0.00000  -0.19111  -0.19100  -1.89597
   D119      -2.73069   0.00959   0.00000   0.00562   0.00573  -2.72495
   D120       0.40580   0.01117   0.00000   0.01683   0.01689   0.42269
   D121       2.30029  -0.00766   0.00000  -0.10295  -0.10554   2.19474
   D122      -0.84641  -0.00609   0.00000  -0.09175  -0.09439  -0.94080
   D123       2.96843  -0.00807   0.00000   0.03607   0.03389   3.00232
   D124      -0.16769  -0.00979   0.00000   0.02398   0.02200  -0.14569
         Item               Value     Threshold  Converged?
 Maximum Force            0.080716     0.000450     NO 
 RMS     Force            0.008850     0.000300     NO 
 Maximum Displacement     0.641580     0.001800     NO 
 RMS     Displacement     0.132963     0.001200     NO 
 Predicted change in Energy=-4.685199D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 11:10:05 2021, MaxMem=  4294967296 cpu:        82.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.518563   -1.095419   -0.059929
      2          6           0       -3.911256   -0.860016   -0.684978
      3          6           0       -5.012250   -1.666969   -0.006993
      4          1           0       -4.752852   -2.720176    0.046001
      5          1           0       -5.927076   -1.577253   -0.583851
      6          1           0       -5.213781   -1.313566    0.997118
      7          6           0       -4.268048    0.620926   -0.770258
      8          1           0       -3.493875    1.212997   -1.250141
      9          1           0       -4.445132    1.039462    0.217123
     10          1           0       -5.178454    0.745876   -1.346303
     11          6           0       -2.284262   -0.377399    1.247117
     12          8           0       -1.313558    0.329092    1.441299
     13          7           0       -1.420563   -0.721065   -0.974497
     14          1           0       -1.055151   -1.549768   -1.415913
     15          1           0       -1.768507   -0.135529   -1.719854
     16         29           0        0.023759    0.422621   -0.067318
     17          1           0        2.608927   -2.197039   -0.035060
     18          1           0        4.136209   -1.517820    1.774844
     19          1           0        5.348203   -1.027784    0.598947
     20          6           0        4.518991   -1.704894    0.777169
     21          6           0        3.447303   -1.562266   -0.294587
     22          1           0        4.852653   -1.427071   -1.933901
     23          6           0        3.989154   -2.020912   -1.646084
     24          1           0        3.253363   -1.951570   -2.441220
     25          8           0        3.692766    1.142410    1.462007
     26          6           0        2.885314   -0.104341   -0.390559
     27          1           0        4.902883   -2.719244    0.757861
     28          7           0        1.669487    0.023494   -1.236325
     29          6           0        2.637477    0.720748    0.833793
     30          8           0        1.507392    0.975852    1.221354
     31          1           0        3.442103    1.623979    2.255596
     32          1           0        4.298019   -3.059505   -1.583855
     33         17           0       -0.518943    2.583349   -1.044566
     34          1           0       -3.808904   -1.247503   -1.696220
     35          1           0       -2.419133   -2.151561    0.171712
     36          8           0       -3.176966   -0.591403    2.163177
     37          1           0       -2.953537   -0.121437    2.971641
     38          1           0        2.255348   -0.692213    0.208444
     39          1           0        1.729446    0.824822   -1.849637
     40          1           0        1.588765   -0.780113   -1.838885
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544569   0.000000
     3  C    2.558896   1.524148   0.000000
     4  H    2.764617   2.168597   1.085975   0.000000
     5  H    3.482043   2.142005   1.085229   1.755503   0.000000
     6  H    2.903298   2.175254   1.083396   1.759441   1.754362
     7  C    2.551687   1.525701   2.524059   3.473367   2.760274
     8  H    2.774278   2.188835   3.484980   4.328378   3.761636
     9  H    2.888969   2.169522   2.774278   3.776090   3.112059
    10  H    3.481400   2.149891   2.764633   3.759411   2.557087
    11  C    1.509576   2.571579   3.267675   3.609047   4.249963
    12  O    2.394777   3.561330   4.445462   4.803503   5.387015
    13  N    1.477220   2.511310   3.838100   4.017712   4.603729
    14  H    2.046142   3.027764   4.202074   4.144881   4.942543
    15  H    2.058961   2.487412   3.975056   4.324923   4.545631
    16  Cu   2.961064   4.184615   5.452652   5.718919   6.299106
    17  H    5.244553   6.687511   7.639640   7.380788   8.576051
    18  H    6.915982   8.440683   9.321561   9.135096  10.336184
    19  H    7.894599   9.349555  10.397823  10.256766  11.350456
    20  C    7.113323   8.597718   9.563520   9.355879  10.535131
    21  C    5.988703   7.402293   8.465088   8.288504   9.378853
    22  H    7.612922   8.870595  10.054195   9.892313  10.864978
    23  C    6.761864   8.042878   9.156265   8.931674   9.982825
    24  H    6.302275   7.457053   8.621301   8.418818   9.373921
    25  O    6.775306   8.151098   9.264334   9.394313  10.204091
    26  C    5.503948   6.844786   8.059805   8.085467   8.936725
    27  H    7.640906   9.122914  10.000108   9.681941  10.972345
    28  N    4.491730   5.677083   7.001039   7.100601   7.790757
    29  C    5.539129   6.905895   8.057695   8.190088   8.980095
    30  O    4.705334   6.030445   7.141364   7.364288   8.065261
    31  H    6.948836   8.299946   9.350174   9.534742  10.300091
    32  H    7.255741   8.546223   9.544987   9.202709  10.380253
    33  Cl   4.301316   4.847046   6.271488   6.873333   6.838915
    34  H    2.089391   1.087764   2.116007   2.468833   2.415109
    35  H    1.085809   2.151380   2.644054   2.405280   3.634057
    36  O    2.372705   2.953527   3.038872   3.390800   4.010133
    37  H    3.213761   3.851440   3.936906   4.307012   4.858277
    38  H    4.798419   6.233247   7.335840   7.297526   8.268197
    39  H    4.993591   6.001052   7.419894   7.627624   8.123700
    40  H    4.487120   5.620330   6.907658   6.894400   7.661489
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785730   0.000000
     8  H    3.793649   1.086361   0.000000
     9  H    2.595372   1.086946   1.757233   0.000000
    10  H    3.119964   1.084564   1.750788   1.751644   0.000000
    11  C    3.085609   3.000310   3.198252   2.781680   4.045234
    12  O    4.255275   3.702049   3.574761   3.436567   4.783499
    13  N    4.315880   3.154493   2.848718   3.696949   4.051160
    14  H    4.813804   3.930838   3.688865   4.567591   4.719794
    15  H    4.543085   2.778788   2.239653   3.506680   3.541773
    16  Cu   5.619537   4.353511   3.794405   4.520220   5.366873
    17  H    7.939815   7.468214   7.095700   7.765197   8.427539
    18  H    9.384502   9.037883   8.650207   9.088763  10.081113
    19  H   10.573349   9.852170   9.307124  10.016422  10.850824
    20  C    9.743118   9.220414   8.765278   9.391520  10.225256
    21  C    8.760406   8.032386   7.536253   8.325945   8.990957
    22  H   10.485077   9.419954   8.780775   9.856952  10.280568
    23  C    9.601087   8.713654   8.161536   9.163767   9.580711
    24  H    9.160881   8.122898   7.547077   8.676399   8.920235
    25  O    9.250649   8.284293   7.681701   8.233209   9.313560
    26  C    8.305613   7.200054   6.570260   7.443992   8.164599
    27  H   10.216656   9.879163   9.486840  10.089879  10.865907
    28  N    7.359034   5.985689   5.298624   6.366575   6.886816
    29  C    8.112173   7.090079   6.494503   7.116546   8.114323
    30  O    7.103934   6.119494   5.583654   6.036976   7.165633
    31  H    9.226986   8.343162   7.782473   8.167345   9.383963
    32  H   10.009199   9.358687   8.892652   9.822818  10.214740
    33  Cl   6.433966   4.240535   3.281820   4.403454   5.017808
    34  H    3.038439   2.135239   2.520375   3.048914   2.443700
    35  H    3.032092   3.463016   3.807491   3.780127   4.279412
    36  O    2.455570   3.356373   3.873891   2.838149   4.255670
    37  H    3.229336   4.034953   4.460506   3.340645   4.934281
    38  H    7.536310   6.725837   6.229836   6.920636   7.729602
    39  H    7.802891   6.097259   5.271921   6.514828   6.926663
    40  H    7.389324   6.116137   5.491114   6.629173   6.954605
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216184   0.000000
    13  N    2.408247   2.636352   0.000000
    14  H    3.158622   3.429366   1.007533   0.000000
    15  H    3.021162   3.227342   1.009690   1.612864   0.000000
    16  Cu   2.773938   2.018189   2.053548   2.621655   2.500925
    17  H    5.375720   4.893553   4.392930   3.968776   5.123503
    18  H    6.542287   5.763879   6.250714   6.093618   6.999237
    19  H    7.687500   6.850527   6.956005   6.733133   7.537939
    20  C    6.947471   6.212632   6.270133   5.992056   6.944830
    21  C    6.052404   5.408912   4.986584   4.640002   5.592105
    22  H    7.883923   7.245566   6.385306   5.931738   6.749345
    23  C    7.101232   6.570632   5.604077   5.071487   6.058942
    24  H    6.837188   6.413434   5.050842   4.447021   5.388650
    25  O    6.170970   5.072001   5.962821   6.170330   6.448478
    26  C    5.429647   4.601532   4.388840   4.320635   4.840047
    27  H    7.574871   6.957268   6.854178   6.449120   7.571136
    28  N    4.686185   4.020151   3.189253   3.151359   3.475471
    29  C    5.059672   4.016607   4.670807   4.883844   5.164012
    30  O    4.025990   2.902487   4.034131   4.461005   4.540638
    31  H    6.149294   4.995611   6.291126   6.616491   6.786054
    32  H    7.650786   7.219691   6.208205   5.564526   6.735791
    33  Cl   4.139347   3.448567   3.425928   4.184265   3.067527
    34  H    3.427075   4.307717   2.549939   2.784437   2.323846
    35  H    2.079023   2.997964   2.087404   2.177878   2.840021
    36  O    1.296875   2.200162   3.598162   4.269713   4.155660
    37  H    1.867466   2.287893   4.275695   4.989451   4.838865
    38  H    4.667549   3.911532   3.861671   3.785940   4.496625
    39  H    5.210093   4.509532   3.616379   3.685211   3.629710
    40  H    4.968494   4.518122   3.131567   2.785959   3.420663
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    3.680591   0.000000
    18  H    4.906233   2.463673   0.000000
    19  H    5.558533   3.045120   1.758351   0.000000
    20  C    5.044461   2.133136   1.084838   1.085280   0.000000
    21  C    3.963846   1.083128   2.181540   2.167371   1.522341
    22  H    5.497609   3.038544   3.778401   2.611574   2.745618
    23  C    4.918101   2.128719   3.460849   2.805972   2.500550
    24  H    4.658598   2.503030   4.329291   3.805832   3.467088
    25  O    4.039622   3.816784   2.715021   2.862706   3.042827
    26  C    2.927571   2.140597   2.872566   2.810283   2.567929
    27  H    5.861577   2.482672   1.750846   1.756302   1.084735
    28  N    2.057742   2.693761   4.186587   4.243390   3.893733
    29  C    2.780720   3.044537   2.853588   3.234277   3.070349
    30  O    2.041545   3.585972   3.665438   4.376503   4.056283
    31  H    4.303983   4.532270   3.253277   3.661905   3.798267
    32  H    5.717900   2.448601   3.699167   3.161550   2.730977
    33  Cl   2.432753   5.801274   6.814625   7.082713   6.862108
    34  H    4.486863   6.696986   8.674456   9.442916   8.699465
    35  H    3.556862   5.032515   6.778213   7.859829   6.978801
    36  O    4.030880   6.394285   7.381842   8.678465   7.898648
    37  H    4.289004   6.655026   7.324391   8.681591   7.947434
    38  H    2.509758   1.564869   2.583192   3.135419   2.544220
    39  H    2.499559   3.632881   4.941391   4.745852   4.591420
    40  H    2.652219   2.510417   4.482491   4.487510   4.035491
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.163478   0.000000
    23  C    1.526599   1.086791   0.000000
    24  H    2.190252   1.757897   1.085560   0.000000
    25  O    3.234370   4.413588   4.444624   5.000098   0.000000
    26  C    1.565435   2.828770   2.543237   2.784409   2.374524
    27  H    2.136577   2.986271   2.664868   3.680267   4.107624
    28  N    2.561666   3.566972   3.119031   2.803804   3.553396
    29  C    2.672305   4.144907   3.936181   4.271570   1.298494
    30  O    3.536011   5.188491   4.833419   5.003266   2.204884
    31  H    4.081130   5.371260   5.367272   5.905951   0.961522
    32  H    2.151199   1.759259   1.085332   1.747542   5.224911
    33  Cl   5.786164   6.762279   6.471784   6.061883   5.108592
    34  H    7.397039   8.666677   7.836478   7.136270   8.482991
    35  H    5.914370   7.605088   6.662402   6.248570   7.061899
    36  O    7.131909   9.053130   8.240586   8.024940   7.119759
    37  H    7.329050   9.311585   8.551745   8.436472   6.931785
    38  H    1.559099   3.446106   2.865449   3.098828   2.646400
    39  H    3.326770   3.851304   3.639494   3.221902   3.862961
    40  H    2.539839   3.328745   2.708989   2.122735   4.361056
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.496737   0.000000
    28  N    1.486572   4.685535   0.000000
    29  C    1.497075   4.119632   2.389258   0.000000
    30  O    2.379863   5.039635   2.640728   1.221627   0.000000
    31  H    3.209243   4.820858   4.230512   1.866755   2.287539
    32  H    3.486071   2.442391   4.066306   4.784635   5.651629
    33  Cl   4.386384   7.795026   3.373256   4.118314   3.438673
    34  H    6.915499   9.169720   5.642668   7.199361   6.458990
    35  H    5.713530   7.367344   4.840480   5.853018   5.128359
    36  O    6.596215   8.472697   5.951708   6.107107   5.028572
    37  H    6.737719   8.565790   6.253026   6.044758   4.916038
    38  H    1.049407   3.379372   1.715466   1.591710   2.089944
    39  H    2.080453   5.424956   1.010878   2.834810   3.082710
    40  H    2.057999   4.635375   1.007661   3.239691   3.529179
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.116290   0.000000
    33  Cl   5.244173   7.438801   0.000000
    34  H    8.742961   8.307718   5.091553   0.000000
    35  H    7.276770   7.001894   5.244943   2.497589   0.000000
    36  O    6.980584   8.718210   5.237724   3.965445   2.640897
    37  H    6.668089   9.053720   5.419689   4.877356   3.499513
    38  H    3.311188   3.604014   4.471692   6.380536   4.897124
    39  H    4.519378   4.664355   2.965773   5.915352   5.491395
    40  H    5.096990   3.549750   4.047994   5.419745   4.688989
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961458   0.000000
    38  H    5.774182   5.923978   0.000000
    39  H    6.494710   6.787521   2.610299   0.000000
    40  H    6.226099   6.648874   2.154905   1.611126   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.00D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.457625   -1.133981   -0.036942
      2          6           0       -3.853168   -0.950375   -0.672903
      3          6           0       -4.938538   -1.757330    0.029821
      4          1           0       -4.656618   -2.802232    0.119501
      5          1           0       -5.853327   -1.707278   -0.551881
      6          1           0       -5.150710   -1.374210    1.020754
      7          6           0       -4.241597    0.518692   -0.809744
      8          1           0       -3.478933    1.110637   -1.307865
      9          1           0       -4.430685    0.966849    0.162292
     10          1           0       -5.152731    0.604073   -1.391831
     11          6           0       -2.242867   -0.366719    1.245246
     12          8           0       -1.288242    0.366892    1.417320
     13          7           0       -1.365187   -0.767435   -0.961279
     14          1           0       -0.980621   -1.602645   -1.373172
     15          1           0       -1.723423   -0.215445   -1.727078
     16         29           0        0.051331    0.437695   -0.090532
     17          1           0        2.692359   -2.122643    0.037503
     18          1           0        4.199098   -1.348892    1.826563
     19          1           0        5.403802   -0.873233    0.637346
     20          6           0        4.588867   -1.561669    0.836774
     21          6           0        3.517617   -1.479094   -0.241709
     22          1           0        4.924706   -1.369658   -1.881453
     23          6           0        4.073361   -1.971884   -1.575429
     24          1           0        3.338668   -1.945780   -2.374169
     25          8           0        3.699264    1.288825    1.421655
     26          6           0        2.924570   -0.037840   -0.388918
     27          1           0        4.994633   -2.567520    0.853149
     28          7           0        1.708847    0.034564   -1.241369
     29          6           0        2.655245    0.823114    0.805843
     30          8           0        1.518739    1.066769    1.181822
     31          1           0        3.435844    1.791733    2.197681
     32          1           0        4.404392   -3.000795   -1.476907
     33         17           0       -0.534929    2.551419   -1.142556
     34          1           0       -3.739392   -1.369947   -1.670022
     35          1           0       -2.336117   -2.179168    0.231012
     36          8           0       -3.133527   -0.568544    2.166049
     37          1           0       -2.922762   -0.066439    2.958431
     38          1           0        2.305625   -0.618384    0.228441
     39          1           0        1.753354    0.815536   -1.881663
     40          1           0        1.647333   -0.790764   -1.816200
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5572657      0.1787827      0.1689278
 Leave Link  202 at Thu Jul 29 11:10:05 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2158.6230847744 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2755
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.64%
 GePol: Cavity surface area                          =    369.753 Ang**2
 GePol: Cavity volume                                =    400.635 Ang**3
 Leave Link  301 at Thu Jul 29 11:10:06 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.16D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   596   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 11:10:06 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 11:10:07 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999745    0.020558    0.004556   -0.008124 Ang=   2.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.61362090458    
 Leave Link  401 at Thu Jul 29 11:10:12 2021, MaxMem=  4294967296 cpu:        87.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22770075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.13D-14 for   2753.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.02D-15 for   2415   1171.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.08D-14 for   2753.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.43D-10 for   2534   2509.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.04D-14 for   1205.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.09D-14 for   1969    680.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   2637.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.27D-15 for   2733    147.
 E= -2904.87131988455    
 DIIS: error= 6.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.87131988455     IErMin= 1 ErrMin= 6.61D-03
 ErrMax= 6.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-01 BMatP= 1.98D-01
 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.441 Goal=   None    Shift=    0.000
 Gap=     0.442 Goal=   None    Shift=    0.000
 GapD=    0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.13D-03 MaxDP=1.15D+00              OVMax= 7.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.93D-03    CP:  9.42D-01
 E= -2904.95010380379     Delta-E=       -0.078783919236 Rises=F Damp=F
 DIIS: error= 1.27D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.95010380379     IErMin= 2 ErrMin= 1.27D-03
 ErrMax= 1.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-03 BMatP= 1.98D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02
 Coeff-Com: -0.715D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.706D-01 0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.96D-04 MaxDP=2.38D-01 DE=-7.88D-02 OVMax= 2.08D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.35D-04    CP:  9.23D-01  1.06D+00
 E= -2904.95226630880     Delta-E=       -0.002162505016 Rises=F Damp=F
 DIIS: error= 6.32D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2904.95226630880     IErMin= 3 ErrMin= 6.32D-04
 ErrMax= 6.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-03 BMatP= 5.47D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03
 Coeff-Com: -0.548D-01 0.505D+00 0.550D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.544D-01 0.501D+00 0.553D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=3.23D-02 DE=-2.16D-03 OVMax= 3.83D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.65D-04    CP:  9.23D-01  1.07D+00  9.86D-01
 E= -2904.95291223992     Delta-E=       -0.000645931122 Rises=F Damp=F
 DIIS: error= 2.30D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2904.95291223992     IErMin= 4 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 3.59D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com: -0.117D-01 0.542D-01 0.207D+00 0.751D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.117D-01 0.541D-01 0.206D+00 0.751D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.13D-05 MaxDP=1.36D-02 DE=-6.46D-04 OVMax= 2.26D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.06D-05    CP:  9.23D-01  1.07D+00  1.03D+00  1.24D+00
 E= -2904.95295283198     Delta-E=       -0.000040592054 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2904.95295283198     IErMin= 5 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 2.86D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com:  0.259D-02-0.562D-01 0.267D-01 0.458D+00 0.569D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.258D-02-0.561D-01 0.267D-01 0.457D+00 0.570D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=4.43D-03 DE=-4.06D-05 OVMax= 1.20D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  9.23D-01  1.07D+00  1.06D+00  1.29D+00  1.11D+00
 E= -2904.95297027280     Delta-E=       -0.000017440828 Rises=F Damp=F
 DIIS: error= 8.37D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2904.95297027280     IErMin= 6 ErrMin= 8.37D-05
 ErrMax= 8.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 1.24D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-02-0.240D-01-0.347D-02 0.129D+00 0.229D+00 0.668D+00
 Coeff:      0.156D-02-0.240D-01-0.347D-02 0.129D+00 0.229D+00 0.668D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.91D-06 MaxDP=1.27D-03 DE=-1.74D-05 OVMax= 1.05D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.29D-06    CP:  9.23D-01  1.07D+00  1.06D+00  1.31D+00  1.16D+00
                    CP:  1.10D+00
 E= -2904.95297449399     Delta-E=       -0.000004221190 Rises=F Damp=F
 DIIS: error= 8.18D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2904.95297449399     IErMin= 7 ErrMin= 8.18D-05
 ErrMax= 8.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 7.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.570D-02-0.111D-01-0.806D-01-0.708D-01 0.265D+00
 Coeff-Com:  0.892D+00
 Coeff:     -0.107D-04 0.570D-02-0.111D-01-0.806D-01-0.708D-01 0.265D+00
 Coeff:      0.892D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.73D-06 MaxDP=1.09D-03 DE=-4.22D-06 OVMax= 1.50D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.61D-06    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.23D+00
                    CP:  1.23D+00  1.34D+00
 E= -2904.95297930880     Delta-E=       -0.000004814806 Rises=F Damp=F
 DIIS: error= 7.10D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2904.95297930880     IErMin= 8 ErrMin= 7.10D-05
 ErrMax= 7.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 3.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.627D-03 0.113D-01-0.148D-02-0.715D-01-0.116D+00-0.200D+00
 Coeff-Com:  0.181D+00 0.120D+01
 Coeff:     -0.627D-03 0.113D-01-0.148D-02-0.715D-01-0.116D+00-0.200D+00
 Coeff:      0.181D+00 0.120D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.04D-06 MaxDP=1.45D-03 DE=-4.81D-06 OVMax= 2.03D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  9.23D-01  1.07D+00  1.06D+00  1.34D+00  1.27D+00
                    CP:  1.33D+00  1.68D+00  1.83D+00
 E= -2904.95298478656     Delta-E=       -0.000005477756 Rises=F Damp=F
 DIIS: error= 6.08D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2904.95298478656     IErMin= 9 ErrMin= 6.08D-05
 ErrMax= 6.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03-0.332D-02 0.156D-01 0.783D-01 0.531D-01-0.394D+00
 Coeff-Com: -0.108D+01 0.355D+00 0.198D+01
 Coeff:     -0.217D-03-0.332D-02 0.156D-01 0.783D-01 0.531D-01-0.394D+00
 Coeff:     -0.108D+01 0.355D+00 0.198D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.05D-03 DE=-5.48D-06 OVMax= 4.52D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.42D-06    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.39D+00  2.09D+00  3.00D+00  2.70D+00
 E= -2904.95299358083     Delta-E=       -0.000008794270 Rises=F Damp=F
 DIIS: error= 3.38D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2904.95299358083     IErMin=10 ErrMin= 3.38D-05
 ErrMax= 3.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-03-0.108D-01 0.891D-02 0.832D-01 0.119D+00-0.423D-01
 Coeff-Com: -0.543D+00-0.851D+00 0.844D+00 0.139D+01
 Coeff:      0.417D-03-0.108D-01 0.891D-02 0.832D-01 0.119D+00-0.423D-01
 Coeff:     -0.543D+00-0.851D+00 0.844D+00 0.139D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.29D-03 DE=-8.79D-06 OVMax= 4.46D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.96D-06    CP:  9.23D-01  1.07D+00  1.06D+00  1.32D+00  1.26D+00
                    CP:  1.32D+00  2.51D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2904.95299767979     Delta-E=       -0.000004098961 Rises=F Damp=F
 DIIS: error= 9.65D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2904.95299767979     IErMin=11 ErrMin= 9.65D-06
 ErrMax= 9.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03-0.249D-02-0.375D-03 0.720D-02 0.217D-01 0.655D-01
 Coeff-Com:  0.830D-01-0.292D+00-0.200D+00 0.365D+00 0.953D+00
 Coeff:      0.175D-03-0.249D-02-0.375D-03 0.720D-02 0.217D-01 0.655D-01
 Coeff:      0.830D-01-0.292D+00-0.200D+00 0.365D+00 0.953D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.07D-06 MaxDP=9.53D-04 DE=-4.10D-06 OVMax= 1.06D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.66D-06    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.27D+00
                    CP:  1.31D+00  2.57D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.35D+00
 E= -2904.95299800704     Delta-E=       -0.000000327251 Rises=F Damp=F
 DIIS: error= 5.16D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2904.95299800704     IErMin=12 ErrMin= 5.16D-06
 ErrMax= 5.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.514D-04 0.168D-02-0.167D-02-0.160D-01-0.189D-01 0.221D-01
 Coeff-Com:  0.127D+00 0.105D+00-0.210D+00-0.205D+00 0.227D+00 0.969D+00
 Coeff:     -0.514D-04 0.168D-02-0.167D-02-0.160D-01-0.189D-01 0.221D-01
 Coeff:      0.127D+00 0.105D+00-0.210D+00-0.205D+00 0.227D+00 0.969D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.65D-04 DE=-3.27D-07 OVMax= 2.35D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.58D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.30D+00  2.57D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.28D+00
 E= -2904.95299807057     Delta-E=       -0.000000063535 Rises=F Damp=F
 DIIS: error= 4.56D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2904.95299807057     IErMin=13 ErrMin= 4.56D-06
 ErrMax= 4.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 3.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-04 0.620D-03 0.145D-03-0.285D-02-0.396D-02-0.159D-01
 Coeff-Com: -0.132D-01 0.645D-01 0.449D-01-0.101D+00-0.191D+00 0.142D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.390D-04 0.620D-03 0.145D-03-0.285D-02-0.396D-02-0.159D-01
 Coeff:     -0.132D-01 0.645D-01 0.449D-01-0.101D+00-0.191D+00 0.142D+00
 Coeff:      0.108D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.56D-07 MaxDP=1.95D-04 DE=-6.35D-08 OVMax= 1.54D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.59D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.30D+00  2.60D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.50D+00  1.55D+00
 E= -2904.95299810873     Delta-E=       -0.000000038161 Rises=F Damp=F
 DIIS: error= 4.13D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2904.95299810873     IErMin=14 ErrMin= 4.13D-06
 ErrMax= 4.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04-0.773D-03 0.798D-03 0.777D-02 0.886D-02-0.112D-01
 Coeff-Com: -0.658D-01-0.430D-01 0.110D+00 0.855D-01-0.141D+00-0.472D+00
 Coeff-Com:  0.763D-01 0.144D+01
 Coeff:      0.216D-04-0.773D-03 0.798D-03 0.777D-02 0.886D-02-0.112D-01
 Coeff:     -0.658D-01-0.430D-01 0.110D+00 0.855D-01-0.141D+00-0.472D+00
 Coeff:      0.763D-01 0.144D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.75D-07 MaxDP=1.17D-04 DE=-3.82D-08 OVMax= 2.01D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.29D+00  2.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.67D+00  2.24D+00  2.08D+00
 E= -2904.95299815409     Delta-E=       -0.000000045354 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2904.95299815409     IErMin=15 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-04-0.776D-03 0.787D-04 0.520D-02 0.509D-02 0.826D-02
 Coeff-Com: -0.142D-01-0.671D-01 0.220D-03 0.126D+00 0.112D+00-0.335D+00
 Coeff-Com: -0.943D+00 0.582D+00 0.152D+01
 Coeff:      0.377D-04-0.776D-03 0.787D-04 0.520D-02 0.509D-02 0.826D-02
 Coeff:     -0.142D-01-0.671D-01 0.220D-03 0.126D+00 0.112D+00-0.335D+00
 Coeff:     -0.943D+00 0.582D+00 0.152D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.20D-04 DE=-4.54D-08 OVMax= 2.95D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.04D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.29D+00  2.63D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.81D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2904.95299820584     Delta-E=       -0.000000051757 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2904.95299820584     IErMin=16 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-09 BMatP= 9.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.693D-05 0.454D-03-0.712D-03-0.506D-02-0.652D-02 0.143D-01
 Coeff-Com:  0.599D-01 0.155D-01-0.109D+00-0.278D-01 0.158D+00 0.278D+00
 Coeff-Com: -0.394D+00-0.117D+01 0.659D+00 0.153D+01
 Coeff:     -0.693D-05 0.454D-03-0.712D-03-0.506D-02-0.652D-02 0.143D-01
 Coeff:      0.599D-01 0.155D-01-0.109D+00-0.278D-01 0.158D+00 0.278D+00
 Coeff:     -0.394D+00-0.117D+01 0.659D+00 0.153D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.67D-04 DE=-5.18D-08 OVMax= 3.60D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.60D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.28D+00  2.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2904.95299824480     Delta-E=       -0.000000038959 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2904.95299824480     IErMin=17 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 5.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04 0.481D-03-0.304D-03-0.413D-02-0.454D-02 0.366D-02
 Coeff-Com:  0.287D-01 0.322D-01-0.457D-01-0.601D-01 0.200D-01 0.282D+00
 Coeff-Com:  0.292D+00-0.836D+00-0.438D+00 0.685D+00 0.104D+01
 Coeff:     -0.161D-04 0.481D-03-0.304D-03-0.413D-02-0.454D-02 0.366D-02
 Coeff:      0.287D-01 0.322D-01-0.457D-01-0.601D-01 0.200D-01 0.282D+00
 Coeff:      0.292D+00-0.836D+00-0.438D+00 0.685D+00 0.104D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.61D-07 MaxDP=9.84D-05 DE=-3.90D-08 OVMax= 1.99D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.14D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.28D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.74D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00
 E= -2904.95299825468     Delta-E=       -0.000000009873 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2904.95299825468     IErMin=18 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.129D-04 0.122D-03 0.226D-03 0.444D-03-0.256D-02
 Coeff-Com: -0.126D-01 0.656D-02 0.218D-01-0.108D-01-0.475D-01 0.918D-02
 Coeff-Com:  0.246D+00 0.113D+00-0.400D+00-0.327D+00 0.409D+00 0.995D+00
 Coeff:     -0.342D-05 0.129D-04 0.122D-03 0.226D-03 0.444D-03-0.256D-02
 Coeff:     -0.126D-01 0.656D-02 0.218D-01-0.108D-01-0.475D-01 0.918D-02
 Coeff:      0.246D+00 0.113D+00-0.400D+00-0.327D+00 0.409D+00 0.995D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=5.88D-05 DE=-9.87D-09 OVMax= 8.54D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.28D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00  1.53D+00
 E= -2904.95299825622     Delta-E=       -0.000000001546 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2904.95299825622     IErMin=19 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-11 BMatP= 5.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-05-0.762D-04 0.716D-04 0.724D-03 0.810D-03-0.119D-02
 Coeff-Com: -0.724D-02-0.380D-02 0.118D-01 0.764D-02-0.114D-01-0.494D-01
 Coeff-Com: -0.103D-01 0.178D+00 0.759D-02-0.194D+00-0.112D+00 0.170D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.177D-05-0.762D-04 0.716D-04 0.724D-03 0.810D-03-0.119D-02
 Coeff:     -0.724D-02-0.380D-02 0.118D-01 0.764D-02-0.114D-01-0.494D-01
 Coeff:     -0.103D-01 0.178D+00 0.759D-02-0.194D+00-0.112D+00 0.170D+00
 Coeff:      0.101D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=3.11D-05 DE=-1.55D-09 OVMax= 1.73D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.29D-08    CP:  9.23D-01  1.07D+00  1.06D+00  1.33D+00  1.28D+00
                    CP:  1.28D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  1.69D+00  1.41D+00
 E= -2904.95299825635     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95299825635     IErMin=20 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 8.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-05-0.270D-04 0.549D-05 0.192D-03 0.251D-03-0.123D-03
 Coeff-Com:  0.645D-03-0.255D-02-0.575D-03 0.402D-02 0.596D-02-0.180D-01
 Coeff-Com: -0.578D-01 0.306D-01 0.889D-01 0.186D-01-0.117D+00-0.185D+00
 Coeff-Com:  0.263D+00 0.969D+00
 Coeff:      0.131D-05-0.270D-04 0.549D-05 0.192D-03 0.251D-03-0.123D-03
 Coeff:      0.645D-03-0.255D-02-0.575D-03 0.402D-02 0.596D-02-0.180D-01
 Coeff:     -0.578D-01 0.306D-01 0.889D-01 0.186D-01-0.117D+00-0.185D+00
 Coeff:      0.263D+00 0.969D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=1.09D-05 DE=-1.25D-10 OVMax= 4.62D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2904.95299825657     Delta-E=       -0.000000000225 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95299825657     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 3.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.130D-04-0.141D-03-0.106D-03 0.203D-03 0.176D-02
 Coeff-Com:  0.346D-03-0.259D-02-0.132D-02 0.355D-02 0.103D-01-0.553D-02
 Coeff-Com: -0.379D-01 0.537D-02 0.513D-01 0.178D-01-0.599D-01-0.248D+00
 Coeff-Com:  0.714D-01 0.119D+01
 Coeff:      0.112D-04-0.130D-04-0.141D-03-0.106D-03 0.203D-03 0.176D-02
 Coeff:      0.346D-03-0.259D-02-0.132D-02 0.355D-02 0.103D-01-0.553D-02
 Coeff:     -0.379D-01 0.537D-02 0.513D-01 0.178D-01-0.599D-01-0.248D+00
 Coeff:      0.714D-01 0.119D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=1.18D-05 DE=-2.25D-10 OVMax= 3.83D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.49D-08    CP:  1.00D+00
 E= -2904.95299825666     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 9.02D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95299825666     IErMin=20 ErrMin= 9.02D-08
 ErrMax= 9.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-06-0.144D-04-0.887D-05 0.683D-04-0.312D-03 0.285D-03
 Coeff-Com:  0.313D-03-0.647D-03-0.118D-02 0.545D-02 0.143D-01-0.106D-01
 Coeff-Com: -0.242D-01-0.220D-03 0.339D-01 0.467D-01-0.115D+00-0.276D+00
 Coeff-Com:  0.216D+00 0.111D+01
 Coeff:      0.898D-06-0.144D-04-0.887D-05 0.683D-04-0.312D-03 0.285D-03
 Coeff:      0.313D-03-0.647D-03-0.118D-02 0.545D-02 0.143D-01-0.106D-01
 Coeff:     -0.242D-01-0.220D-03 0.339D-01 0.467D-01-0.115D+00-0.276D+00
 Coeff:      0.216D+00 0.111D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=4.51D-06 DE=-9.00D-11 OVMax= 3.38D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.03D-09    CP:  1.00D+00  1.38D+00
 E= -2904.95299825658     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 7.62D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2904.95299825666     IErMin=20 ErrMin= 7.62D-08
 ErrMax= 7.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 5.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04-0.184D-04-0.119D-04-0.418D-03 0.140D-03 0.555D-03
 Coeff-Com:  0.104D-03-0.129D-02-0.234D-02 0.443D-02 0.112D-01-0.496D-02
 Coeff-Com: -0.192D-01-0.307D-02 0.301D-01 0.912D-01-0.585D-01-0.493D+00
 Coeff-Com:  0.787D-01 0.137D+01
 Coeff:      0.149D-04-0.184D-04-0.119D-04-0.418D-03 0.140D-03 0.555D-03
 Coeff:      0.104D-03-0.129D-02-0.234D-02 0.443D-02 0.112D-01-0.496D-02
 Coeff:     -0.192D-01-0.307D-02 0.301D-01 0.912D-01-0.585D-01-0.493D+00
 Coeff:      0.787D-01 0.137D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.56D-06 DE= 8.00D-11 OVMax= 3.82D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.61D-09    CP:  1.00D+00  1.48D+00  1.96D+00
 E= -2904.95299825665     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 6.09D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2904.95299825666     IErMin=20 ErrMin= 6.09D-08
 ErrMax= 6.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.873D-05-0.609D-04 0.349D-03-0.230D-03-0.402D-03 0.625D-03
 Coeff-Com:  0.109D-02-0.451D-02-0.109D-01 0.607D-02 0.206D-01 0.293D-02
 Coeff-Com: -0.285D-01-0.462D-01 0.969D-01 0.274D+00-0.169D+00-0.116D+01
 Coeff-Com:  0.557D-02 0.201D+01
 Coeff:     -0.873D-05-0.609D-04 0.349D-03-0.230D-03-0.402D-03 0.625D-03
 Coeff:      0.109D-02-0.451D-02-0.109D-01 0.607D-02 0.206D-01 0.293D-02
 Coeff:     -0.285D-01-0.462D-01 0.969D-01 0.274D+00-0.169D+00-0.116D+01
 Coeff:      0.557D-02 0.201D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.43D-06 DE=-7.00D-11 OVMax= 6.59D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.16D-09    CP:  1.00D+00  1.50D+00  3.00D+00  2.65D+00
 E= -2904.95299825661     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2904.95299825666     IErMin=20 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-13 BMatP= 2.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05 0.403D-03-0.713D-04-0.617D-03 0.203D-03 0.139D-02
 Coeff-Com: -0.241D-02-0.124D-01 0.121D-02 0.193D-01 0.927D-02-0.187D-01
 Coeff-Com: -0.393D-01 0.191D-01 0.147D+00 0.944D-01-0.469D+00-0.605D+00
 Coeff-Com:  0.646D+00 0.121D+01
 Coeff:     -0.187D-05 0.403D-03-0.713D-04-0.617D-03 0.203D-03 0.139D-02
 Coeff:     -0.241D-02-0.124D-01 0.121D-02 0.193D-01 0.927D-02-0.187D-01
 Coeff:     -0.393D-01 0.191D-01 0.147D+00 0.944D-01-0.469D+00-0.605D+00
 Coeff:      0.646D+00 0.121D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=2.02D-06 DE= 4.00D-11 OVMax= 4.80D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.14D-09    CP:  1.00D+00  1.57D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2904.95299825663     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2904.95299825666     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-13 BMatP= 9.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.606D-04 0.849D-04 0.610D-04-0.318D-03 0.433D-04 0.277D-02
 Coeff-Com:  0.320D-02-0.522D-02-0.745D-02 0.308D-02 0.122D-01 0.114D-01
 Coeff-Com: -0.571D-01-0.901D-01 0.172D+00 0.418D+00-0.301D+00-0.723D+00
 Coeff-Com:  0.372D+00 0.119D+01
 Coeff:     -0.606D-04 0.849D-04 0.610D-04-0.318D-03 0.433D-04 0.277D-02
 Coeff:      0.320D-02-0.522D-02-0.745D-02 0.308D-02 0.122D-01 0.114D-01
 Coeff:     -0.571D-01-0.901D-01 0.172D+00 0.418D+00-0.301D+00-0.723D+00
 Coeff:      0.372D+00 0.119D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.79D-09 MaxDP=1.64D-06 DE=-2.09D-11 OVMax= 2.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.96D-09    CP:  1.00D+00  1.66D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  1.64D+00
 E= -2904.95299825670     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2904.95299825670     IErMin=20 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-14 BMatP= 2.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04 0.288D-05-0.751D-04-0.720D-04 0.723D-03 0.154D-02
 Coeff-Com: -0.148D-02-0.255D-02 0.786D-03 0.296D-02 0.195D-02-0.111D-01
 Coeff-Com: -0.140D-01 0.271D-01 0.747D-01-0.305D-02-0.134D+00-0.661D-01
 Coeff-Com:  0.127D+00 0.996D+00
 Coeff:      0.181D-04 0.288D-05-0.751D-04-0.720D-04 0.723D-03 0.154D-02
 Coeff:     -0.148D-02-0.255D-02 0.786D-03 0.296D-02 0.195D-02-0.111D-01
 Coeff:     -0.140D-01 0.271D-01 0.747D-01-0.305D-02-0.134D+00-0.661D-01
 Coeff:      0.127D+00 0.996D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.58D-09 MaxDP=1.79D-07 DE=-6.55D-11 OVMax= 4.54D-07

 Error on total polarization charges =  0.01702
 SCF Done:  E(UBHandHLYP) =  -2904.95299826     A.U. after   27 cycles
            NFock= 27  Conv=0.16D-08     -V/T= 2.0014
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900835822340D+03 PE=-1.119059872379D+04 EE= 3.226186818420D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Thu Jul 29 11:23:09 2021, MaxMem=  4294967296 cpu:     12380.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.11009322D+03


 **** Warning!!: The largest beta MO coefficient is  0.10965078D+03

 Leave Link  801 at Thu Jul 29 11:23:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 11:23:10 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 11:23:11 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 11:37:39 2021, MaxMem=  4294967296 cpu:     13875.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.65D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.47D+01 6.45D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.80D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.65D-03 4.80D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.56D-05 5.98D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.53D-07 4.41D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.23D-09 5.22D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-11 4.28D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.49D-13 2.52D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 8.68D-15 4.73D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.47D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      219.73 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 12:57:32 2021, MaxMem=  4294967296 cpu:     76663.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 29 12:57:50 2021, MaxMem=  4294967296 cpu:       292.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 12:57:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 13:07:35 2021, MaxMem=  4294967296 cpu:      9361.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.99283239D-01-5.20901074D+00 7.85073932D-01
 Polarizability= 2.41087578D+02 1.04909641D-01 2.11031753D+02
                 5.07459379D-01 5.68252343D+00 2.07080905D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000082755   -0.000035884   -0.000028840
      2        6           0.000015517    0.000105288   -0.000114308
      3        6           0.000046303   -0.000035553    0.000040448
      4        1          -0.000034636   -0.000009825    0.000011762
      5        1           0.000023178    0.000006384   -0.000002685
      6        1           0.000001451    0.000003165   -0.000013855
      7        6           0.000026099    0.000023173   -0.000044246
      8        1          -0.000022340    0.000035661   -0.000051778
      9        1          -0.000051226    0.000032296   -0.000034878
     10        1           0.000012291   -0.000006811   -0.000011930
     11        6          -0.000069243   -0.000236037    0.000139303
     12        8           0.000309495    0.000002604    0.000148132
     13        7           0.000062101   -0.000129513    0.000500083
     14        1           0.000142590    0.000047004   -0.000130001
     15        1          -0.000000465   -0.000009910    0.000069528
     16       29          -0.002854391    0.003792643   -0.000624133
     17        1           0.001277489   -0.011033955   -0.000892892
     18        1           0.000282834    0.000202263   -0.000062773
     19        1          -0.001228281   -0.000115870   -0.000943511
     20        6          -0.001155451    0.001623810    0.002733852
     21        6           0.050777535   -0.011077042   -0.030859848
     22        1          -0.000951574    0.000587908    0.001006237
     23        6           0.001749310   -0.001645038   -0.000535855
     24        1           0.000087629    0.000160565    0.000322347
     25        8           0.000362065   -0.002220544    0.004285152
     26        6          -0.047658577   -0.006232207    0.028591578
     27        1          -0.001630552   -0.000348412   -0.000067100
     28        7           0.001269793    0.020295047   -0.026281549
     29        6           0.025314751    0.025168861   -0.013760616
     30        8          -0.004585647    0.008163651   -0.001538322
     31        1          -0.000210936   -0.001927524    0.001278678
     32        1          -0.000564928   -0.000443133    0.000065877
     33       17           0.000034754   -0.000342417   -0.000099101
     34        1          -0.000066349    0.000064937    0.000004671
     35        1          -0.000118635   -0.000002133   -0.000130936
     36        8           0.000117744    0.000012908   -0.000013220
     37        1          -0.000011510   -0.000063275   -0.000020840
     38        1          -0.021825285   -0.022402490    0.039644582
     39        1           0.002044148   -0.001763633   -0.002841615
     40        1          -0.000834299   -0.000246961    0.000262602
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.050777535 RMS     0.010086080
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 13:07:36 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.048283008 RMS     0.005746505
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57465D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.70D-02 DEPred=-4.69D-02 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 7.13D-01 DXNew= 5.0454D-01 2.1378D+00
 Trust test= 1.00D+00 RLast= 7.13D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.574 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.13808260 RMS(Int)=  0.03322293
 Iteration  2 RMS(Cart)=  0.09635077 RMS(Int)=  0.01239860
 Iteration  3 RMS(Cart)=  0.00750605 RMS(Int)=  0.01194629
 Iteration  4 RMS(Cart)=  0.00045938 RMS(Int)=  0.01194602
 Iteration  5 RMS(Cart)=  0.00001015 RMS(Int)=  0.01194602
 Iteration  6 RMS(Cart)=  0.00000169 RMS(Int)=  0.01194602
 Iteration  7 RMS(Cart)=  0.00000005 RMS(Int)=  0.01194602
 ITry= 1 IFail=0 DXMaxC= 8.45D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91881   0.00019   0.00110   0.00000   0.00110   2.91991
    R2        2.85268   0.00004  -0.00127   0.00000  -0.00258   2.85011
    R3        2.79154  -0.00024   0.00249   0.00000   0.00179   2.79333
    R4        2.05188  -0.00004  -0.00051   0.00000  -0.00051   2.05137
    R5        2.88022   0.00000  -0.00070   0.00000  -0.00070   2.87952
    R6        2.88316   0.00009  -0.00001   0.00000  -0.00001   2.88315
    R7        2.05558  -0.00003  -0.00007   0.00000  -0.00007   2.05550
    R8        2.05220   0.00000  -0.00016   0.00000  -0.00016   2.05203
    R9        2.05078  -0.00002  -0.00002   0.00000  -0.00002   2.05077
   R10        2.04732  -0.00001   0.00007   0.00000   0.00007   2.04739
   R11        2.05292   0.00003  -0.00048   0.00000  -0.00048   2.05244
   R12        2.05403  -0.00003   0.00054   0.00000   0.00054   2.05457
   R13        2.04953   0.00000   0.00000   0.00000   0.00000   2.04953
   R14        2.29826   0.00023  -0.00007   0.00000  -0.00051   2.29774
   R15        2.45074  -0.00010  -0.00009   0.00000  -0.00009   2.45065
   R16        3.81383   0.00006  -0.01336   0.00000  -0.01240   3.80143
   R17        1.90396   0.00008   0.00010   0.00000   0.00010   1.90406
   R18        1.90804  -0.00006  -0.00053   0.00000  -0.00053   1.90751
   R19        3.88064  -0.00014   0.00777   0.00000   0.00855   3.88919
   R20        3.88857   0.00137  -0.00619   0.00000  -0.00478   3.88379
   R21        3.85796   0.00159   0.02487   0.00000   0.00462   3.86259
   R22        4.59724  -0.00027  -0.00900   0.00000  -0.00900   4.58824
   R23        2.04681   0.00527  -0.02223   0.00000  -0.02223   2.02459
   R24        2.05005  -0.00011   0.00386   0.00000   0.00386   2.05390
   R25        2.05088  -0.00086  -0.00309   0.00000  -0.00309   2.04780
   R26        2.87681  -0.00155  -0.00851   0.00000  -0.00851   2.86830
   R27        2.04985  -0.00026   0.00092   0.00000   0.00092   2.05077
   R28        2.88485  -0.00029  -0.00137   0.00000  -0.00137   2.88348
   R29        2.95824   0.03628   0.06700   0.00000   0.06700   3.02524
   R30        2.05374  -0.00071   0.00095   0.00000   0.00095   2.05469
   R31        2.05141  -0.00030   0.00054   0.00000   0.00054   2.05195
   R32        2.05098   0.00028   0.00315   0.00000   0.00315   2.05413
   R33        2.45380   0.00146   0.00845   0.00000   0.00845   2.46225
   R34        1.81701   0.00015  -0.00015   0.00000  -0.00015   1.81687
   R35        2.80921   0.01752   0.04514   0.00000   0.05838   2.86759
   R36        2.82906   0.00401  -0.04164   0.00000  -0.02589   2.80317
   R37        1.98309   0.04828   0.12966   0.00000   0.12966   2.11275
   R38        1.91028   0.00044   0.00417   0.00000   0.00417   1.91445
   R39        1.90420   0.00011   0.00202   0.00000   0.00202   1.90622
   R40        2.30854   0.00658   0.01915   0.00000   0.01509   2.32364
   R41        1.81689  -0.00005  -0.00014   0.00000  -0.00014   1.81675
    A1        2.00186   0.00032  -0.00888   0.00000  -0.00840   1.99346
    A2        1.96172  -0.00017  -0.00146   0.00000  -0.00078   1.96094
    A3        1.89351  -0.00004   0.00120   0.00000   0.00093   1.89444
    A4        1.87565  -0.00017   0.00248   0.00000   0.00121   1.87685
    A5        1.83767  -0.00004   0.00345   0.00000   0.00367   1.84134
    A6        1.88652   0.00009   0.00425   0.00000   0.00430   1.89082
    A7        1.97212  -0.00012   0.00109   0.00000   0.00108   1.97320
    A8        1.96212   0.00018  -0.00235   0.00000  -0.00235   1.95978
    A9        1.81015   0.00000  -0.00045   0.00000  -0.00045   1.80970
   A10        1.94964   0.00001  -0.00010   0.00000  -0.00010   1.94954
   A11        1.86806   0.00006   0.00010   0.00000   0.00010   1.86816
   A12        1.89211  -0.00013   0.00189   0.00000   0.00189   1.89400
   A13        1.94189   0.00007  -0.00015   0.00000  -0.00015   1.94174
   A14        1.90574  -0.00004  -0.00054   0.00000  -0.00054   1.90520
   A15        1.95405  -0.00002   0.00010   0.00000   0.00010   1.95415
   A16        1.88333  -0.00001   0.00066   0.00000   0.00066   1.88399
   A17        1.89184  -0.00001   0.00035   0.00000   0.00035   1.89219
   A18        1.88481   0.00001  -0.00040   0.00000  -0.00040   1.88441
   A19        1.96823   0.00003  -0.00059   0.00000  -0.00060   1.96764
   A20        1.94023   0.00011  -0.00026   0.00000  -0.00026   1.93996
   A21        1.91539  -0.00006   0.00051   0.00000   0.00051   1.91591
   A22        1.88338  -0.00002  -0.00140   0.00000  -0.00140   1.88197
   A23        1.87632  -0.00003   0.00253   0.00000   0.00253   1.87885
   A24        1.87691  -0.00003  -0.00073   0.00000  -0.00073   1.87619
   A25        2.13937  -0.00009   0.00121   0.00000   0.00003   2.13940
   A26        2.01116   0.00004  -0.00184   0.00000  -0.00126   2.00989
   A27        2.13233   0.00005   0.00077   0.00000   0.00135   2.13368
   A28        2.02245   0.00008   0.00317   0.00000   0.00445   2.02690
   A29        1.90962  -0.00004  -0.00116   0.00000  -0.00162   1.90801
   A30        1.92608  -0.00009   0.00375   0.00000   0.00380   1.92988
   A31        1.97188   0.00035  -0.00211   0.00000  -0.00191   1.96997
   A32        1.85308   0.00005   0.00105   0.00000   0.00122   1.85430
   A33        1.97854  -0.00018  -0.01462   0.00000  -0.01475   1.96379
   A34        1.81884  -0.00010   0.01452   0.00000   0.01446   1.83330
   A35        1.40845  -0.00018   0.00320   0.00000   0.00094   1.40939
   A36        2.81032   0.00001   0.01693   0.00000   0.01368   2.82400
   A37        1.59306   0.00129  -0.00832   0.00000  -0.00493   1.58813
   A38        1.76565   0.00008   0.00048   0.00000   0.00049   1.76613
   A39        1.77574  -0.00004  -0.00146   0.00000   0.00161   1.77736
   A40        2.79606   0.00264  -0.03242   0.00000  -0.03419   2.76187
   A41        1.73179  -0.00002   0.03194   0.00000   0.03126   1.76305
   A42        1.39991  -0.00033   0.00228   0.00000  -0.00268   1.39724
   A43        1.69359  -0.00002  -0.02064   0.00000  -0.01785   1.67574
   A44        1.74670  -0.00254   0.00156   0.00000   0.00423   1.75093
   A45        1.88918   0.00050  -0.00002   0.00000  -0.00004   1.88913
   A46        1.96373   0.00079  -0.00359   0.00000  -0.00360   1.96013
   A47        1.87811   0.00021   0.00199   0.00000   0.00199   1.88010
   A48        1.94315  -0.00158  -0.00247   0.00000  -0.00248   1.94067
   A49        1.88609   0.00157   0.00506   0.00000   0.00506   1.89115
   A50        1.90098  -0.00138  -0.00044   0.00000  -0.00044   1.90054
   A51        1.89790  -0.00138   0.02079   0.00000   0.02049   1.91839
   A52        1.88682  -0.00298  -0.02354   0.00000  -0.02342   1.86339
   A53        1.85732   0.00525  -0.01476   0.00000  -0.01437   1.84295
   A54        1.92330   0.00299   0.01137   0.00000   0.01170   1.93500
   A55        1.96399  -0.00488  -0.03115   0.00000  -0.03161   1.93238
   A56        1.93152   0.00101   0.03599   0.00000   0.03635   1.96787
   A57        1.93083  -0.00166   0.00347   0.00000   0.00342   1.93425
   A58        1.97000  -0.00005  -0.02146   0.00000  -0.02147   1.94853
   A59        1.91532   0.00006   0.00655   0.00000   0.00653   1.92185
   A60        1.88563   0.00065   0.00508   0.00000   0.00504   1.89066
   A61        1.88805   0.00106   0.00265   0.00000   0.00259   1.89064
   A62        1.87131   0.00006   0.00461   0.00000   0.00463   1.87594
   A63        1.92845  -0.00045  -0.00930   0.00000  -0.00930   1.91915
   A64        1.99170   0.01184   0.12423   0.00000   0.01367   2.00536
   A65        2.12067   0.01632   0.31688   0.00000   0.27171   2.39237
   A66        1.22260   0.01625   0.32990   0.00000   0.29880   1.52140
   A67        1.85720  -0.00694   0.01219   0.00000  -0.03026   1.82694
   A68        1.45247   0.00930   0.21352   0.00000   0.22262   1.67508
   A69        1.31041   0.00259  -0.02075   0.00000  -0.04729   1.26312
   A70        1.92578   0.00126  -0.03662   0.00000  -0.01619   1.90959
   A71        1.81147  -0.00229  -0.01828   0.00000  -0.01232   1.79915
   A72        2.01565   0.00264   0.05380   0.00000   0.03578   2.05143
   A73        1.94425   0.00170   0.02997   0.00000   0.02136   1.96561
   A74        1.91469  -0.00296  -0.01897   0.00000  -0.02178   1.89290
   A75        1.84848  -0.00024  -0.00664   0.00000  -0.00373   1.84475
   A76        2.02650   0.00235   0.02658   0.00000   0.01128   2.03778
   A77        2.12999  -0.00236  -0.01988   0.00000  -0.03476   2.09524
   A78        2.12667   0.00000  -0.00671   0.00000   0.02328   2.14995
   A79        1.99920   0.00209  -0.00938   0.00000  -0.01712   1.98208
   A80        1.93193   0.00003   0.00155   0.00000   0.00155   1.93348
    D1       -1.34845  -0.00003   0.00337   0.00000   0.00301  -1.34544
    D2        0.87805   0.00004   0.00216   0.00000   0.00180   0.87985
    D3        2.91825  -0.00003   0.00301   0.00000   0.00265   2.92090
    D4        2.78531   0.00008   0.00828   0.00000   0.00861   2.79393
    D5       -1.27137   0.00015   0.00707   0.00000   0.00740  -1.26397
    D6        0.76883   0.00008   0.00791   0.00000   0.00825   0.77707
    D7        0.70020   0.00010   0.00309   0.00000   0.00312   0.70332
    D8        2.92670   0.00016   0.00188   0.00000   0.00191   2.92860
    D9       -1.31629   0.00009   0.00273   0.00000   0.00276  -1.31353
   D10       -2.23308   0.00032   0.05647   0.00000   0.05664  -2.17645
   D11        0.93537   0.00014   0.05127   0.00000   0.05123   0.98660
   D12       -0.03816   0.00020   0.05012   0.00000   0.05058   0.01242
   D13        3.13030   0.00002   0.04491   0.00000   0.04517  -3.10772
   D14        1.96994   0.00021   0.05770   0.00000   0.05779   2.02772
   D15       -1.14479   0.00003   0.05249   0.00000   0.05238  -1.09241
   D16       -1.74185   0.00008  -0.09770   0.00000  -0.09771  -1.83956
   D17        0.29098   0.00006  -0.09494   0.00000  -0.09498   0.19600
   D18        2.31935   0.00009  -0.07564   0.00000  -0.07550   2.24385
   D19        2.32271  -0.00009  -0.08706   0.00000  -0.08724   2.23547
   D20       -1.92765  -0.00011  -0.08429   0.00000  -0.08451  -2.01216
   D21        0.10072  -0.00009  -0.06500   0.00000  -0.06504   0.03569
   D22        0.34734  -0.00001  -0.09429   0.00000  -0.09418   0.25315
   D23        2.38017  -0.00003  -0.09153   0.00000  -0.09145   2.28871
   D24       -1.87465   0.00000  -0.07223   0.00000  -0.07198  -1.94663
   D25       -0.91286   0.00006  -0.00214   0.00000  -0.00215  -0.91500
   D26       -2.98976   0.00006  -0.00252   0.00000  -0.00253  -2.99229
   D27        1.20712   0.00008  -0.00173   0.00000  -0.00173   1.20539
   D28        3.13730  -0.00009   0.00025   0.00000   0.00025   3.13754
   D29        1.06039  -0.00010  -0.00013   0.00000  -0.00013   1.06026
   D30       -1.02591  -0.00008   0.00066   0.00000   0.00066  -1.02525
   D31        1.06874   0.00003  -0.00206   0.00000  -0.00206   1.06668
   D32       -1.00816   0.00002  -0.00244   0.00000  -0.00244  -1.01060
   D33       -3.09447   0.00005  -0.00165   0.00000  -0.00165  -3.09611
   D34        0.90219   0.00005  -0.00739   0.00000  -0.00740   0.89480
   D35       -1.21566  -0.00002  -0.00496   0.00000  -0.00497  -1.22063
   D36        2.99342  -0.00001  -0.00422   0.00000  -0.00423   2.98920
   D37        3.14056   0.00004  -0.00795   0.00000  -0.00795   3.13261
   D38        1.02271  -0.00003  -0.00552   0.00000  -0.00552   1.01719
   D39       -1.05140  -0.00002  -0.00478   0.00000  -0.00478  -1.05617
   D40       -1.08846   0.00003  -0.00670   0.00000  -0.00670  -1.09516
   D41        3.07687  -0.00004  -0.00427   0.00000  -0.00427   3.07260
   D42        1.00277  -0.00003  -0.00353   0.00000  -0.00353   0.99924
   D43       -0.04710  -0.00019  -0.00903   0.00000  -0.00925  -0.05635
   D44        3.06578   0.00000  -0.00351   0.00000  -0.00350   3.06227
   D45        3.11780   0.00008   0.00623   0.00000   0.00632   3.12412
   D46        0.00295  -0.00010   0.00104   0.00000   0.00095   0.00390
   D47        0.08244   0.00009  -0.02430   0.00000  -0.02432   0.05812
   D48       -1.64687   0.00074  -0.03387   0.00000  -0.03672  -1.68359
   D49       -2.74167  -0.00231   0.00898   0.00000   0.01126  -2.73041
   D50        1.78688   0.00002   0.00907   0.00000   0.00792   1.79479
   D51       -0.10039   0.00000   0.05130   0.00000   0.05136  -0.04903
   D52        2.70698  -0.00002   0.06904   0.00000   0.06574   2.77272
   D53        1.07149   0.00006   0.07927   0.00000   0.08135   1.15285
   D54       -1.84422  -0.00006   0.05488   0.00000   0.05494  -1.78929
   D55       -2.28557  -0.00008   0.06682   0.00000   0.06702  -2.21855
   D56        0.52180  -0.00011   0.08456   0.00000   0.08140   0.60320
   D57       -1.11368  -0.00002   0.09479   0.00000   0.09701  -1.01667
   D58        2.25379  -0.00014   0.07039   0.00000   0.07059   2.32438
   D59        1.99073   0.00001   0.06388   0.00000   0.06421   2.05494
   D60       -1.48508  -0.00001   0.08162   0.00000   0.07859  -1.40649
   D61       -3.12057   0.00007   0.09185   0.00000   0.09420  -3.02636
   D62        0.24690  -0.00005   0.06745   0.00000   0.06779   0.31469
   D63       -0.78374   0.00116   0.12835   0.00000   0.13030  -0.65344
   D64       -2.86849  -0.00016   0.12187   0.00000   0.11999  -2.74850
   D65        1.39974   0.00029   0.11473   0.00000   0.11475   1.51449
   D66       -2.45145   0.00184   0.11466   0.00000   0.11532  -2.33613
   D67        1.74699   0.00051   0.10818   0.00000   0.10500   1.85199
   D68       -0.26797   0.00097   0.10103   0.00000   0.09977  -0.16820
   D69        0.34006   0.00449   0.08168   0.00000   0.08008   0.42014
   D70       -1.74469   0.00317   0.07520   0.00000   0.06976  -1.67493
   D71        2.52353   0.00362   0.06806   0.00000   0.06453   2.58806
   D72        2.06915   0.00188   0.08670   0.00000   0.08697   2.15612
   D73       -0.01560   0.00055   0.08022   0.00000   0.07665   0.06105
   D74       -2.03056   0.00100   0.07308   0.00000   0.07142  -1.95914
   D75        2.72384  -0.00026  -0.05496   0.00000  -0.05169   2.67216
   D76        1.58154  -0.00032  -0.08151   0.00000  -0.07934   1.50220
   D77       -0.12000   0.00023  -0.07700   0.00000  -0.07135  -0.19136
   D78       -1.78651  -0.00010  -0.05592   0.00000  -0.05188  -1.83839
   D79       -0.94073  -0.00204  -0.01845   0.00000  -0.01822  -0.95895
   D80       -3.00593   0.00066  -0.00889   0.00000  -0.00908  -3.01500
   D81        1.11239   0.00064  -0.04191   0.00000  -0.04194   1.07045
   D82       -3.06503  -0.00211  -0.01404   0.00000  -0.01381  -3.07884
   D83        1.15296   0.00060  -0.00447   0.00000  -0.00467   1.14829
   D84       -1.01191   0.00057  -0.03749   0.00000  -0.03754  -1.04944
   D85        1.14011  -0.00221  -0.01850   0.00000  -0.01827   1.12184
   D86       -0.92509   0.00050  -0.00893   0.00000  -0.00913  -0.93422
   D87       -3.08996   0.00047  -0.04195   0.00000  -0.04199  -3.13195
   D88       -3.11372   0.00211  -0.01589   0.00000  -0.01584  -3.12955
   D89        1.05427   0.00250  -0.00998   0.00000  -0.00993   1.04434
   D90       -1.03172   0.00242  -0.00636   0.00000  -0.00627  -1.03800
   D91       -1.04172   0.00037   0.00181   0.00000   0.00145  -1.04027
   D92        3.12627   0.00077   0.00773   0.00000   0.00736   3.13362
   D93        1.04027   0.00068   0.01135   0.00000   0.01102   1.05129
   D94        1.14180  -0.00303  -0.00458   0.00000  -0.00429   1.13751
   D95       -0.97340  -0.00263   0.00134   0.00000   0.00162  -0.97178
   D96       -3.05939  -0.00271   0.00496   0.00000   0.00528  -3.05412
   D97       -0.87409  -0.01073  -0.12268   0.00000  -0.13918  -1.01326
   D98        1.38784   0.00974   0.27097   0.00000   0.31088   1.69872
   D99        0.39192   0.00387   0.28032   0.00000   0.25770   0.64962
   D100      -2.95106  -0.00963  -0.12067   0.00000  -0.13782  -3.08888
   D101      -0.68914   0.01084   0.27298   0.00000   0.31224  -0.37690
   D102      -1.68506   0.00497   0.28233   0.00000   0.25906  -1.42600
   D103       1.17181  -0.01073  -0.14008   0.00000  -0.15672   1.01509
   D104      -2.84945   0.00974   0.25357   0.00000   0.29334  -2.55611
   D105       2.43782   0.00387   0.26292   0.00000   0.24016   2.67798
   D106      -3.09244   0.00275   0.06317   0.00000   0.05991  -3.03253
   D107       0.04309   0.00114   0.04077   0.00000   0.04403   0.08712
   D108       1.91764   0.02019   0.42228   0.00000   0.38043   2.29807
   D109      -2.36320   0.01914   0.39579   0.00000   0.36789  -1.99531
   D110      -0.32220   0.01803   0.39403   0.00000   0.36226   0.04006
   D111      -0.46957  -0.00705  -0.08870   0.00000  -0.07634  -0.54591
   D112       1.53278  -0.00809  -0.11519   0.00000  -0.08888   1.44390
   D113      -2.70941  -0.00920  -0.11695   0.00000  -0.09450  -2.80392
   D114       0.79099   0.00046  -0.03648   0.00000  -0.05756   0.73342
   D115       2.79333  -0.00058  -0.06298   0.00000  -0.07010   2.72323
   D116      -1.44886  -0.00169  -0.06473   0.00000  -0.07573  -1.52459
   D117       1.23957  -0.01975  -0.40432   0.00000  -0.40966   0.82991
   D118      -1.89597  -0.01813  -0.38200   0.00000  -0.39301  -2.28898
   D119      -2.72495   0.00643   0.01147   0.00000   0.01204  -2.71291
   D120       0.42269   0.00804   0.03378   0.00000   0.02869   0.45138
   D121       2.19474  -0.00700  -0.21109   0.00000  -0.22496   1.96978
   D122      -0.94080  -0.00539  -0.18877   0.00000  -0.20831  -1.14911
   D123       3.00232  -0.00492   0.06778   0.00000   0.05249   3.05480
   D124      -0.14569  -0.00661   0.04400   0.00000   0.03548  -0.11021
         Item               Value     Threshold  Converged?
 Maximum Force            0.048283     0.000450     NO 
 RMS     Force            0.005747     0.000300     NO 
 Maximum Displacement     0.844885     0.001800     NO 
 RMS     Displacement     0.223155     0.001200     NO 
 Predicted change in Energy=-6.059439D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 13:07:37 2021, MaxMem=  4294967296 cpu:        15.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.632106   -1.112441    0.046018
      2          6           0       -3.979675   -0.853713   -0.664339
      3          6           0       -5.160912   -1.510745    0.039138
      4          1           0       -4.979323   -2.567701    0.209501
      5          1           0       -6.043336   -1.419593   -0.585940
      6          1           0       -5.376545   -1.042573    0.992101
      7          6           0       -4.226468    0.631052   -0.913960
      8          1           0       -3.390504    1.118444   -1.407151
      9          1           0       -4.417453    1.158971    0.017115
     10          1           0       -5.099430    0.756859   -1.545138
     11          6           0       -2.413614   -0.276008    1.281875
     12          8           0       -1.436757    0.433046    1.428286
     13          7           0       -1.474849   -0.896878   -0.847996
     14          1           0       -1.090980   -1.788697   -1.117317
     15          1           0       -1.765991   -0.445150   -1.702446
     16         29           0       -0.059618    0.357558   -0.036105
     17          1           0        2.944253   -2.460754   -0.279209
     18          1           0        4.352295   -1.821220    1.654481
     19          1           0        5.425017   -0.930135    0.582985
     20          6           0        4.742804   -1.770049    0.641471
     21          6           0        3.640630   -1.654961   -0.395736
     22          1           0        4.937905   -0.979977   -1.993110
     23          6           0        4.209116   -1.765224   -1.807457
     24          1           0        3.429624   -1.692435   -2.559890
     25          8           0        3.556937    1.045495    1.614792
     26          6           0        2.791090   -0.316449   -0.173214
     27          1           0        5.304667   -2.680121    0.457669
     28          7           0        1.615716   -0.141451   -1.116915
     29          6           0        2.524125    0.628315    0.938790
     30          8           0        1.393984    1.000412    1.249075
     31          1           0        3.267053    1.570566    2.366220
     32          1           0        4.700799   -2.725772   -1.938468
     33         17           0       -0.527648    2.419340   -1.229900
     34          1           0       -3.863981   -1.350955   -1.624813
     35          1           0       -2.613489   -2.143118    0.386236
     36          8           0       -3.331689   -0.385660    2.191202
     37          1           0       -3.122544    0.160006    2.954592
     38          1           0        2.225721   -0.872347    0.615011
     39          1           0        1.730575    0.649094   -1.739959
     40          1           0        1.561352   -0.953239   -1.713222
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545150   0.000000
     3  C    2.559991   1.523776   0.000000
     4  H    2.766575   2.168098   1.085888   0.000000
     5  H    3.482844   2.141276   1.085220   1.755848   0.000000
     6  H    2.903773   2.175020   1.083430   1.759620   1.754129
     7  C    2.550159   1.525695   2.523664   3.472891   2.759303
     8  H    2.768342   2.188218   3.484069   4.327306   3.762119
     9  H    2.889222   2.169545   2.771390   3.773697   3.107437
    10  H    3.480480   2.150256   2.766901   3.761101   2.558899
    11  C    1.508211   2.563988   3.258315   3.603429   4.239268
    12  O    2.393336   3.535712   4.424634   4.799968   5.358167
    13  N    1.478165   2.511920   3.840690   4.023840   4.605755
    14  H    2.045908   3.069844   4.240165   4.181687   4.994440
    15  H    2.062173   2.478908   3.961578   4.299566   4.526788
    16  Cu   2.964007   4.150748   5.433178   5.728958   6.266217
    17  H    5.746260   7.118405   8.166858   7.939354   9.052893
    18  H    7.202179   8.702570   9.654369   9.472291  10.641896
    19  H    8.077054   9.487354  10.615779  10.539042  11.538157
    20  C    7.428076   8.867156   9.925404   9.764354  10.861408
    21  C    6.311632   7.667020   8.813459   8.689246   9.688693
    22  H    7.840961   9.016918  10.314934  10.282207  11.079759
    23  C    7.117852   8.318285   9.553644   9.441372  10.330747
    24  H    6.623573   7.693782   8.976930   8.896404   9.680284
    25  O    6.739584   8.099503   9.220517   9.375380  10.153084
    26  C    5.485684   6.809781   8.043990   8.099008   8.912595
    27  H    8.100583   9.528571  10.539020  10.287598  11.465392
    28  N    4.509903   5.658669   7.009573   7.151266   7.783101
    29  C    5.514888   6.860455   8.027749   8.188291   8.939805
    30  O    4.703286   5.997928   7.122957   7.377749   8.033519
    31  H    6.883454   8.220491   9.270403   9.475199  10.214677
    32  H    7.766113   8.970988  10.131168   9.916830  10.907423
    33  Cl   4.304670   4.790535   6.206703   6.838118   6.750919
    34  H    2.089517   1.087725   2.115727   2.467624   2.415277
    35  H    1.085537   2.152379   2.647591   2.410120   3.637646
    36  O    2.370536   2.965312   3.040272   3.376853   4.016785
    37  H    3.212391   3.854732   3.930168   4.292264   4.854021
    38  H    4.896926   6.335931   7.436500   7.412916   8.373713
    39  H    5.032465   6.001861   7.437923   7.692262   8.126803
    40  H    4.550315   5.640305   6.969248   7.005982   7.701918
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785098   0.000000
     8  H    3.790879   1.086105   0.000000
     9  H    2.591766   1.087233   1.756360   0.000000
    10  H    3.122872   1.084562   1.752202   1.751406   0.000000
    11  C    3.074174   2.988459   3.182714   2.770225   4.033909
    12  O    4.229614   3.647987   3.510927   3.376820   4.728771
    13  N    4.316297   3.148067   2.836179   3.692404   4.044556
    14  H    4.834503   3.965832   3.717968   4.587058   4.767657
    15  H    4.544624   2.798905   2.273999   3.544058   3.547025
    16  Cu   5.593505   4.267091   3.681511   4.431232   5.276015
    17  H    8.535992   7.834629   7.362885   8.208832   8.755367
    18  H    9.782401   9.284703   8.829845   9.405901  10.306268
    19  H   10.809892   9.890870   9.266646  10.077637  10.869169
    20  C   10.151522   9.414483   8.870792   9.637390  10.394041
    21  C    9.143881   8.208875   7.625719   8.545253   9.139291
    22  H   10.737937   9.367268   8.608666   9.805041  10.196341
    23  C   10.012225   8.814735   8.138183   9.289653   9.647732
    24  H    9.517751   8.168440   7.466191   8.737739   8.931603
    25  O    9.195372   8.194372   7.576569   8.133654   9.219607
    26  C    8.282239   7.119872   6.464799   7.360447   8.080499
    27  H   10.819217  10.182718   9.670194  10.461946  11.138639
    28  N    7.358783   5.896529   5.170475   6.275049   6.788484
    29  C    8.075599   7.000228   6.381733   7.022576   8.019041
    30  O    7.076714   6.033624   5.473646   5.942698   7.073285
    31  H    9.133919   8.233779   7.665886   8.046075   9.271400
    32  H   10.628935   9.592391   8.973822  10.102378  10.408069
    33  Cl   6.358768   4.120565   3.149554   4.274828   4.874875
    34  H    3.038288   2.136600   2.523785   3.049916   2.444496
    35  H    3.035252   3.462402   3.802338   3.780783   4.280184
    36  O    2.459840   3.387678   3.900504   2.879483   4.288414
    37  H    3.221503   4.050460   4.473836   3.362066   4.950947
    38  H    7.613516   6.799169   6.292406   6.972481   7.808866
    39  H    7.799811   6.014063   5.153300   6.414478   6.833633
    40  H    7.447226   6.053731   5.376470   6.572792   6.878859
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215913   0.000000
    13  N    2.408964   2.636591   0.000000
    14  H    3.129490   3.396439   1.007587   0.000000
    15  H    3.058463   3.268197   1.009409   1.613423   0.000000
    16  Cu   2.771241   2.011629   2.058071   2.615175   2.516495
    17  H    5.993066   5.521130   4.722044   4.175787   5.317392
    18  H    6.950112   6.216591   6.408776   6.108451   7.113083
    19  H    7.896864   7.046753   7.046770   6.788694   7.561018
    20  C    7.338706   6.607547   6.452918   6.093170   7.043700
    21  C    6.431933   5.785040   5.191084   4.788183   5.692335
    22  H    8.078734   7.371493   6.514723   6.145608   6.731474
    23  C    7.458035   6.868647   5.829413   5.344891   6.120092
    24  H    7.135044   6.641151   5.255221   4.746172   5.411593
    25  O    6.124107   5.034566   5.929334   6.090993   6.446677
    26  C    5.404431   4.582711   4.357805   4.257853   4.808545
    27  H    8.125942   7.488705   7.130677   6.646767   7.723690
    28  N    4.691247   4.015680   3.192895   3.168536   3.445434
    29  C    5.031578   3.995788   4.637953   4.810250   5.151073
    30  O    4.015984   2.892597   4.028352   4.421989   4.559229
    31  H    6.070883   4.929452   6.237395   6.512459   6.778545
    32  H    8.184548   7.680023   6.532427   5.924280   6.861217
    33  Cl   4.138935   3.440610   3.469919   4.247069   3.156279
    34  H    3.421682   4.288997   2.552955   2.852841   2.286497
    35  H    2.080436   3.017811   2.091158   2.168944   2.822045
    36  O    1.296827   2.200701   3.598044   4.235043   4.197076
    37  H    1.868334   2.290423   4.276865   4.950267   4.888196
    38  H    4.724803   3.972306   3.979348   3.852423   4.635393
    39  H    5.211679   4.485136   3.668838   3.780434   3.663980
    40  H    5.022908   4.558456   3.157580   2.843934   3.365929
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.126164   0.000000
    18  H    5.202896   2.476034   0.000000
    19  H    5.667684   3.039796   1.758655   0.000000
    20  C    5.296138   2.135301   1.086879   1.083647   0.000000
    21  C    4.227458   1.071364   2.176579   2.160394   1.517838
    22  H    5.531194   3.017417   3.788872   2.622218   2.757407
    23  C    5.085861   2.102185   3.465350   2.808915   2.506411
    24  H    4.769358   2.455077   4.316113   3.800047   3.461095
    25  O    4.034623   4.031924   2.975270   2.908172   3.206388
    26  C    2.932511   2.152380   2.835872   2.808206   2.566292
    27  H    6.184404   2.482471   1.754161   1.758590   1.085220
    28  N    2.055214   2.801059   4.241595   4.245287   3.939916
    29  C    2.774789   3.346995   3.139210   3.312180   3.280714
    30  O    2.043992   4.088846   4.108232   4.518840   4.388534
    31  H    4.278935   4.832601   3.631602   3.753697   4.038850
    32  H    5.982263   2.430807   3.721418   3.179077   2.751591
    33  Cl   2.427992   6.064094   7.079255   7.066807   6.987895
    34  H    4.462756   7.028112   8.859013   9.557036   8.910018
    35  H    3.599168   5.606443   7.087609   8.131888   7.370167
    36  O    4.027371   7.056656   7.835337   8.919793   8.337604
    37  H    4.285419   7.357438   7.841478   8.937210   8.422550
    38  H    2.675704   1.959325   2.550133   3.199978   2.672504
    39  H    2.488554   3.643894   4.949555   4.641006   4.538391
    40  H    2.675529   2.498282   4.459168   4.494553   4.041459
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.165671   0.000000
    23  C    1.525874   1.087296   0.000000
    24  H    2.174740   1.761746   1.085846   0.000000
    25  O    3.367743   4.361945   4.476301   4.994041   0.000000
    26  C    1.600890   2.891557   2.603939   2.827947   2.374527
    27  H    2.132667   3.005215   2.677324   3.687407   4.274776
    28  N    2.628895   3.536635   3.136752   2.788905   3.555194
    29  C    2.870695   4.124194   4.013738   4.294947   1.302965
    30  O    3.847574   5.195487   4.991603   5.089545   2.194116
    31  H    4.262861   5.319847   5.425362   5.911020   0.961444
    32  H    2.156529   1.762670   1.087000   1.752094   5.306273
    33  Cl   5.888149   6.481522   6.346738   5.859657   5.163676
    34  H    7.610665   8.817395   8.085782   7.361226   8.444408
    35  H    6.321691   8.002358   7.176561   6.738100   7.053421
    36  O    7.544309   9.286973   8.646167   8.366355   7.059293
    37  H    7.762688   9.526288   8.951920   8.761961   6.869834
    38  H    1.906845   3.764282   3.255677   3.493125   2.539649
    39  H    3.280841   3.606234   3.460730   3.006961   3.840193
    40  H    2.559606   3.388239   2.771074   2.180298   4.364971
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.507567   0.000000
    28  N    1.517465   4.746843   0.000000
    29  C    1.483375   4.348406   2.375641   0.000000
    30  O    2.389338   5.428267   2.636461   1.229615   0.000000
    31  H    3.199389   5.085546   4.217836   1.864761   2.254212
    32  H    3.545130   2.471479   4.107481   4.926095   5.914381
    33  Cl   4.428899   7.928952   3.341321   4.150218   3.442578
    34  H    6.889652   9.495657   5.634530   7.162225   6.436952
    35  H    5.732292   7.936665   4.914499   5.863551   5.165859
    36  O    6.563816   9.102545   5.956516   6.073486   5.014058
    37  H    6.706807   9.236819   6.254531   6.013954   4.900418
    38  H    1.118018   3.573892   1.976331   1.563926   2.145006
    39  H    2.124066   5.356059   1.013084   2.793895   3.028373
    40  H    2.071082   4.659108   1.008730   3.234410   3.552459
                   31         32         33         34         35
    31  H    0.000000
    32  H    6.248558   0.000000
    33  Cl   5.296437   7.369593   0.000000
    34  H    8.678437   8.680089   5.049970   0.000000
    35  H    7.231358   7.696917   5.270545   2.497113   0.000000
    36  O    6.884827   9.330121   5.237806   3.972040   2.619612
    37  H    6.569841   9.668218   5.417384   4.878902   3.487114
    38  H    3.181026   4.010168   4.671182   6.506177   5.008507
    39  H    4.480020   4.500151   2.914361   5.942433   5.584626
    40  H    5.091252   3.612303   3.996475   5.440609   4.822119
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961383   0.000000
    38  H    5.797072   5.928182   0.000000
    39  H    6.492400   6.769844   2.847075   0.000000
    40  H    6.285580   6.705720   2.422519   1.611466   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.53D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.508210   -1.167033    0.164493
      2          6           0       -3.856095   -1.070027   -0.584696
      3          6           0       -5.017194   -1.674587    0.195208
      4          1           0       -4.792525   -2.688365    0.512905
      5          1           0       -5.894324   -1.710768   -0.442787
      6          1           0       -5.265465   -1.088302    1.071822
      7          6           0       -4.163276    0.353019   -1.041124
      8          1           0       -3.342592    0.803685   -1.591580
      9          1           0       -4.389206    0.996456   -0.194355
     10          1           0       -5.032365    0.350691   -1.689934
     11          6           0       -2.342430   -0.157715    1.272867
     12          8           0       -1.399061    0.607598    1.325755
     13          7           0       -1.349512   -1.026804   -0.742550
     14          1           0       -0.924028   -1.929463   -0.881838
     15          1           0       -1.648440   -0.711916   -1.653810
     16         29           0       -0.000571    0.390241   -0.103803
     17          1           0        3.124893   -2.297916    0.070882
     18          1           0        4.478204   -1.333219    1.906271
     19          1           0        5.525715   -0.553216    0.728483
     20          6           0        4.879600   -1.406323    0.898877
     21          6           0        3.787400   -1.486017   -0.152112
     22          1           0        5.075548   -0.983049   -1.818794
     23          6           0        4.378856   -1.766436   -1.530458
     24          1           0        3.607040   -1.833943   -2.291250
     25          8           0        3.560687    1.461743    1.460649
     26          6           0        2.878099   -0.168716   -0.124928
     27          1           0        5.482544   -2.307202    0.848093
     28          7           0        1.708947   -0.179378   -1.092229
     29          6           0        2.555899    0.908905    0.842192
     30          8           0        1.406746    1.269915    1.089319
     31          1           0        3.238472    2.072936    2.129227
     32          1           0        4.913162   -2.713020   -1.522419
     33         17           0       -0.541050    2.242730   -1.577340
     34          1           0       -3.706308   -1.690564   -1.465402
     35          1           0       -2.449741   -2.138409    0.645533
     36          8           0       -3.266955   -0.180390    2.181987
     37          1           0       -3.091695    0.475058    2.863110
     38          1           0        2.326757   -0.634009    0.729173
     39          1           0        1.797930    0.520993   -1.818796
     40          1           0        1.697550   -1.067922   -1.569612
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5701558      0.1707287      0.1658008
 Leave Link  202 at Thu Jul 29 13:07:37 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2145.4620492423 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2780
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    373.262 Ang**2
 GePol: Cavity volume                                =    403.637 Ang**3
 Leave Link  301 at Thu Jul 29 13:07:37 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.10D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   594   594   594   594   596 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 13:07:38 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 13:07:38 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997900    0.063740    0.007209   -0.008961 Ang=   7.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.66740849212    
 Leave Link  401 at Thu Jul 29 13:07:44 2021, MaxMem=  4294967296 cpu:        87.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23185200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2772.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.94D-15 for   2448    321.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2772.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.21D-12 for   2525   2235.
 E= -2904.82074558968    
 DIIS: error= 8.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.82074558968     IErMin= 1 ErrMin= 8.29D-03
 ErrMax= 8.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-01 BMatP= 4.56D-01
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.437 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 GapD=    0.437 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.00D-02 MaxDP=1.94D+00              OVMax= 1.09D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.99D-03    CP:  9.69D-01
 E= -2905.00198871213     Delta-E=       -0.181243122446 Rises=F Damp=F
 DIIS: error= 1.79D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.00198871213     IErMin= 2 ErrMin= 1.79D-03
 ErrMax= 1.79D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-02 BMatP= 4.56D-01
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
 Coeff-Com: -0.715D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.702D-01 0.107D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.41D-03 MaxDP=2.84D-01 DE=-1.81D-01 OVMax= 2.98D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.36D-04    CP:  9.48D-01  1.10D+00
 E= -2905.00680442583     Delta-E=       -0.004815713702 Rises=F Damp=F
 DIIS: error= 1.60D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.00680442583     IErMin= 3 ErrMin= 1.60D-03
 ErrMax= 1.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.56D-02
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
 Coeff-Com: -0.611D-01 0.518D+00 0.544D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.602D-01 0.509D+00 0.551D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.59D-04 MaxDP=2.99D-02 DE=-4.82D-03 OVMax= 9.54D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.47D-04    CP:  9.49D-01  1.10D+00  9.09D-01
 E= -2905.00903318883     Delta-E=       -0.002228763004 Rises=F Damp=F
 DIIS: error= 2.84D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.00903318883     IErMin= 4 ErrMin= 2.84D-04
 ErrMax= 2.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 1.11D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03
 Coeff-Com: -0.123D-01 0.598D-01 0.172D+00 0.780D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.123D-01 0.597D-01 0.172D+00 0.781D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.49D-05 MaxDP=1.87D-02 DE=-2.23D-03 OVMax= 2.88D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.29D-05    CP:  9.50D-01  1.11D+00  9.50D-01  1.07D+00
 E= -2905.00913198847     Delta-E=       -0.000098799634 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.00913198847     IErMin= 4 ErrMin= 2.84D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 5.22D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com:  0.225D-02-0.460D-01 0.121D-01 0.445D+00 0.587D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.224D-02-0.459D-01 0.120D-01 0.443D+00 0.588D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=2.78D-03 DE=-9.88D-05 OVMax= 2.29D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.49D-05    CP:  9.50D-01  1.11D+00  9.70D-01  1.10D+00  9.97D-01
 E= -2905.00917570045     Delta-E=       -0.000043711984 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.00917570045     IErMin= 6 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 2.20D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com:  0.166D-02-0.248D-01-0.474D-02 0.164D+00 0.280D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.166D-02-0.247D-01-0.473D-02 0.163D+00 0.279D+00 0.585D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-05 MaxDP=3.63D-03 DE=-4.37D-05 OVMax= 1.75D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  9.50D-01  1.11D+00  9.73D-01  1.11D+00  9.29D-01
                    CP:  9.88D-01
 E= -2905.00918894927     Delta-E=       -0.000013248821 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.00918894927     IErMin= 7 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 2.42D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
 Coeff-Com:  0.126D-04 0.548D-02-0.780D-02-0.933D-01-0.108D+00 0.204D+00
 Coeff-Com:  0.999D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.126D-04 0.547D-02-0.778D-02-0.931D-01-0.107D+00 0.204D+00
 Coeff:      0.999D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.46D-06 MaxDP=1.02D-03 DE=-1.32D-05 OVMax= 3.17D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.28D-06    CP:  9.50D-01  1.11D+00  9.75D-01  1.11D+00  9.44D-01
                    CP:  1.11D+00  1.55D+00
 E= -2905.00920884587     Delta-E=       -0.000019896599 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.00920884587     IErMin= 8 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 1.20D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
 Coeff-Com: -0.996D-03 0.174D-01-0.752D-04-0.135D+00-0.219D+00-0.262D+00
 Coeff-Com:  0.287D+00 0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.994D-03 0.174D-01-0.751D-04-0.135D+00-0.218D+00-0.261D+00
 Coeff:      0.287D+00 0.131D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.23D-03 DE=-1.99D-05 OVMax= 4.93D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.10D-06    CP:  9.50D-01  1.11D+00  9.73D-01  1.12D+00  9.62D-01
                    CP:  1.29D+00  2.06D+00  2.22D+00
 E= -2905.00923445698     Delta-E=       -0.000025611106 Rises=F Damp=F
 DIIS: error= 1.69D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.00923445698     IErMin= 9 ErrMin= 1.69D-04
 ErrMax= 1.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 8.63D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
 Coeff-Com: -0.544D-03 0.122D-02 0.123D-01 0.623D-01 0.510D-01-0.386D+00
 Coeff-Com: -0.130D+01 0.608D+00 0.196D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.543D-03 0.122D-02 0.123D-01 0.622D-01 0.509D-01-0.385D+00
 Coeff:     -0.130D+01 0.607D+00 0.195D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=2.64D-03 DE=-2.56D-05 OVMax= 1.02D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  9.50D-01  1.11D+00  9.71D-01  1.12D+00  9.90D-01
                    CP:  1.56D+00  2.86D+00  3.00D+00  2.40D+00
 E= -2905.00926903405     Delta-E=       -0.000034577070 Rises=F Damp=F
 DIIS: error= 6.88D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.00926903405     IErMin=10 ErrMin= 6.88D-05
 ErrMax= 6.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 5.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-03-0.867D-02 0.470D-02 0.814D-01 0.133D+00-0.487D-01
 Coeff-Com: -0.449D+00-0.545D+00 0.656D+00 0.118D+01
 Coeff:      0.343D-03-0.867D-02 0.470D-02 0.814D-01 0.133D+00-0.487D-01
 Coeff:     -0.449D+00-0.545D+00 0.656D+00 0.118D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.49D-03 DE=-3.46D-05 OVMax= 5.93D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.83D-06    CP:  9.50D-01  1.11D+00  9.72D-01  1.11D+00  9.66D-01
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2905.00927712755     Delta-E=       -0.000008093503 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.00927712755     IErMin=11 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-03-0.353D-02-0.286D-03 0.174D-01 0.376D-01 0.427D-01
 Coeff-Com:  0.105D+00-0.288D+00-0.161D+00 0.365D+00 0.886D+00
 Coeff:      0.241D-03-0.353D-02-0.286D-03 0.174D-01 0.376D-01 0.427D-01
 Coeff:      0.105D+00-0.288D+00-0.161D+00 0.365D+00 0.886D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.80D-06 MaxDP=6.62D-04 DE=-8.09D-06 OVMax= 1.40D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  9.50D-01  1.10D+00  9.72D-01  1.12D+00  9.79D-01
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.24D+00
 E= -2905.00927779495     Delta-E=       -0.000000667404 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.00927779495     IErMin=12 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-08 BMatP= 3.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-04 0.122D-02-0.763D-03-0.138D-01-0.199D-01 0.951D-02
 Coeff-Com:  0.110D+00 0.668D-01-0.155D+00-0.202D+00 0.185D+00 0.102D+01
 Coeff:     -0.366D-04 0.122D-02-0.763D-03-0.138D-01-0.199D-01 0.951D-02
 Coeff:      0.110D+00 0.668D-01-0.155D+00-0.202D+00 0.185D+00 0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=1.96D-04 DE=-6.67D-07 OVMax= 3.75D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.50D-01  1.10D+00  9.71D-01  1.11D+00  9.84D-01
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.37D+00  1.35D+00
 E= -2905.00927793867     Delta-E=       -0.000000143717 Rises=F Damp=F
 DIIS: error= 8.89D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.00927793867     IErMin=13 ErrMin= 8.89D-06
 ErrMax= 8.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 8.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-04 0.823D-03-0.113D-03-0.623D-02-0.932D-02-0.933D-02
 Coeff-Com:  0.117D-01 0.573D-01-0.234D-02-0.123D+00-0.770D-01 0.406D+00
 Coeff-Com:  0.752D+00
 Coeff:     -0.435D-04 0.823D-03-0.113D-03-0.623D-02-0.932D-02-0.933D-02
 Coeff:      0.117D-01 0.573D-01-0.234D-02-0.123D+00-0.770D-01 0.406D+00
 Coeff:      0.752D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.97D-07 MaxDP=8.70D-05 DE=-1.44D-07 OVMax= 1.52D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.04D-07    CP:  9.50D-01  1.10D+00  9.71D-01  1.11D+00  9.84D-01
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.41D+00  1.48D+00  1.23D+00
 E= -2905.00927799419     Delta-E=       -0.000000055516 Rises=F Damp=F
 DIIS: error= 8.03D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.00927799419     IErMin=14 ErrMin= 8.03D-06
 ErrMax= 8.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-05-0.302D-03 0.257D-03 0.413D-02 0.632D-02-0.587D-02
 Coeff-Com: -0.405D-01-0.164D-01 0.652D-01 0.492D-01-0.994D-01-0.309D+00
 Coeff-Com:  0.137D+00 0.121D+01
 Coeff:      0.496D-05-0.302D-03 0.257D-03 0.413D-02 0.632D-02-0.587D-02
 Coeff:     -0.405D-01-0.164D-01 0.652D-01 0.492D-01-0.994D-01-0.309D+00
 Coeff:      0.137D+00 0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-06 MaxDP=1.15D-04 DE=-5.55D-08 OVMax= 2.22D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  9.50D-01  1.10D+00  9.71D-01  1.11D+00  9.85D-01
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.43D+00  1.66D+00  1.74D+00  1.93D+00
 E= -2905.00927806818     Delta-E=       -0.000000073992 Rises=F Damp=F
 DIIS: error= 6.94D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.00927806818     IErMin=15 ErrMin= 6.94D-06
 ErrMax= 6.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-04-0.705D-03 0.658D-04 0.563D-02 0.699D-02 0.101D-01
 Coeff-Com: -0.147D-01-0.453D-01 0.263D-02 0.116D+00 0.421D-01-0.459D+00
 Coeff-Com: -0.705D+00 0.349D+00 0.169D+01
 Coeff:      0.360D-04-0.705D-03 0.658D-04 0.563D-02 0.699D-02 0.101D-01
 Coeff:     -0.147D-01-0.453D-01 0.263D-02 0.116D+00 0.421D-01-0.459D+00
 Coeff:     -0.705D+00 0.349D+00 0.169D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=2.84D-04 DE=-7.40D-08 OVMax= 4.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.46D-07    CP:  9.50D-01  1.11D+00  9.71D-01  1.11D+00  9.89D-01
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.43D+00  1.95D+00  2.67D+00  3.00D+00  2.77D+00
 E= -2905.00927818175     Delta-E=       -0.000000113567 Rises=F Damp=F
 DIIS: error= 5.42D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.00927818175     IErMin=16 ErrMin= 5.42D-06
 ErrMax= 5.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 2.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-05 0.133D-03-0.206D-03-0.235D-02-0.474D-02 0.739D-02
 Coeff-Com:  0.361D-01 0.344D-02-0.628D-01-0.475D-02 0.934D-01 0.980D-01
 Coeff-Com: -0.332D+00-0.107D+01 0.511D+00 0.173D+01
 Coeff:      0.161D-05 0.133D-03-0.206D-03-0.235D-02-0.474D-02 0.739D-02
 Coeff:      0.361D-01 0.344D-02-0.628D-01-0.475D-02 0.934D-01 0.980D-01
 Coeff:     -0.332D+00-0.107D+01 0.511D+00 0.173D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.69D-06 MaxDP=3.75D-04 DE=-1.14D-07 OVMax= 6.05D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.50D-01  1.11D+00  9.70D-01  1.11D+00  9.95D-01
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.43D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2905.00927828671     Delta-E=       -0.000000104963 Rises=F Damp=F
 DIIS: error= 2.93D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.00927828671     IErMin=17 ErrMin= 2.93D-06
 ErrMax= 2.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-04 0.351D-03-0.101D-03-0.330D-02-0.442D-02-0.165D-02
 Coeff-Com:  0.180D-01 0.211D-01-0.237D-01-0.544D-01 0.184D-01 0.296D+00
 Coeff-Com:  0.299D+00-0.638D+00-0.865D+00 0.759D+00 0.118D+01
 Coeff:     -0.139D-04 0.351D-03-0.101D-03-0.330D-02-0.442D-02-0.165D-02
 Coeff:      0.180D-01 0.211D-01-0.237D-01-0.544D-01 0.184D-01 0.296D+00
 Coeff:      0.299D+00-0.638D+00-0.865D+00 0.759D+00 0.118D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.80D-04 DE=-1.05D-07 OVMax= 4.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.64D-07    CP:  9.50D-01  1.11D+00  9.70D-01  1.11D+00  9.97D-01
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.43D+00  2.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.75D+00
 E= -2905.00927831867     Delta-E=       -0.000000031957 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.00927831867     IErMin=18 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 5.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05 0.216D-05 0.125D-04 0.137D-03 0.413D-03 0.296D-03
 Coeff-Com: -0.988D-02 0.397D-02 0.976D-02-0.454D-02-0.180D-01 0.353D-01
 Coeff-Com:  0.150D+00 0.179D+00-0.324D+00-0.353D+00 0.219D+00 0.111D+01
 Coeff:     -0.102D-05 0.216D-05 0.125D-04 0.137D-03 0.413D-03 0.296D-03
 Coeff:     -0.988D-02 0.397D-02 0.976D-02-0.454D-02-0.180D-01 0.353D-01
 Coeff:      0.150D+00 0.179D+00-0.324D+00-0.353D+00 0.219D+00 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.27D-07 MaxDP=1.27D-04 DE=-3.20D-08 OVMax= 1.39D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  9.50D-01  1.11D+00  9.70D-01  1.11D+00  1.00D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.42D+00  2.55D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.01D+00  1.43D+00
 E= -2905.00927832211     Delta-E=       -0.000000003445 Rises=F Damp=F
 DIIS: error= 5.26D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.00927832211     IErMin=19 ErrMin= 5.26D-07
 ErrMax= 5.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.953D-06-0.358D-04 0.119D-04 0.401D-03 0.494D-03 0.269D-03
 Coeff-Com: -0.383D-02-0.117D-02 0.446D-02 0.556D-02-0.779D-02-0.399D-01
 Coeff-Com: -0.138D-01 0.132D+00 0.752D-01-0.184D+00-0.150D+00 0.196D+00
 Coeff-Com:  0.986D+00
 Coeff:      0.953D-06-0.358D-04 0.119D-04 0.401D-03 0.494D-03 0.269D-03
 Coeff:     -0.383D-02-0.117D-02 0.446D-02 0.556D-02-0.779D-02-0.399D-01
 Coeff:     -0.138D-01 0.132D+00 0.752D-01-0.184D+00-0.150D+00 0.196D+00
 Coeff:      0.986D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=1.67D-05 DE=-3.45D-09 OVMax= 2.47D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.41D-08    CP:  9.50D-01  1.11D+00  9.70D-01  1.11D+00  1.00D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.42D+00  2.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00  1.52D+00  1.08D+00
 E= -2905.00927832227     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 3.75D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.00927832227     IErMin=20 ErrMin= 3.75D-07
 ErrMax= 3.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-06-0.890D-05 0.620D-05 0.106D-03 0.130D-03-0.381D-03
 Coeff-Com:  0.455D-03-0.106D-02 0.613D-03 0.209D-02-0.537D-03-0.184D-01
 Coeff-Com: -0.264D-01 0.128D-01 0.697D-01-0.129D-02-0.698D-01-0.103D+00
 Coeff-Com:  0.268D+00 0.867D+00
 Coeff:      0.187D-06-0.890D-05 0.620D-05 0.106D-03 0.130D-03-0.381D-03
 Coeff:      0.455D-03-0.106D-02 0.613D-03 0.209D-02-0.537D-03-0.184D-01
 Coeff:     -0.264D-01 0.128D-01 0.697D-01-0.129D-02-0.698D-01-0.103D+00
 Coeff:      0.268D+00 0.867D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.62D-08 MaxDP=5.49D-06 DE=-1.63D-10 OVMax= 4.96D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.00927832251     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.00927832251     IErMin=20 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 5.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-05-0.122D-05-0.655D-04-0.517D-04-0.127D-03 0.916D-03
 Coeff-Com: -0.690D-05-0.866D-03-0.120D-02 0.218D-02 0.101D-01 0.710D-03
 Coeff-Com: -0.338D-01-0.159D-01 0.482D-01 0.394D-01-0.563D-01-0.278D+00
 Coeff-Com:  0.119D-01 0.127D+01
 Coeff:      0.460D-05-0.122D-05-0.655D-04-0.517D-04-0.127D-03 0.916D-03
 Coeff:     -0.690D-05-0.866D-03-0.120D-02 0.218D-02 0.101D-01 0.710D-03
 Coeff:     -0.338D-01-0.159D-01 0.482D-01 0.394D-01-0.563D-01-0.278D+00
 Coeff:      0.119D-01 0.127D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.35D-08 MaxDP=6.22D-06 DE=-2.36D-10 OVMax= 6.68D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  1.00D+00
 E= -2905.00927832247     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 2.86D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.00927832251     IErMin=20 ErrMin= 2.86D-07
 ErrMax= 2.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05-0.269D-04-0.265D-04 0.266D-03-0.317D-03 0.355D-03
 Coeff-Com: -0.362D-03-0.874D-03 0.888D-03 0.108D-01 0.128D-01-0.111D-01
 Coeff-Com: -0.381D-01 0.797D-02 0.417D-01 0.418D-01-0.194D+00-0.450D+00
 Coeff-Com:  0.269D+00 0.131D+01
 Coeff:     -0.261D-05-0.269D-04-0.265D-04 0.266D-03-0.317D-03 0.355D-03
 Coeff:     -0.362D-03-0.874D-03 0.888D-03 0.108D-01 0.128D-01-0.111D-01
 Coeff:     -0.381D-01 0.797D-02 0.417D-01 0.418D-01-0.194D+00-0.450D+00
 Coeff:      0.269D+00 0.131D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.78D-08 MaxDP=5.34D-06 DE= 3.55D-11 OVMax= 8.15D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.75D+00
 E= -2905.00927832253     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.25D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.00927832253     IErMin=20 ErrMin= 2.25D-07
 ErrMax= 2.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04-0.945D-05 0.111D-03-0.599D-03 0.189D-03 0.505D-03
 Coeff-Com:  0.568D-03-0.172D-02-0.596D-02 0.278D-02 0.225D-01 0.442D-02
 Coeff-Com: -0.322D-01-0.225D-01 0.443D-01 0.182D+00-0.454D-01-0.940D+00
 Coeff-Com:  0.951D-01 0.170D+01
 Coeff:      0.176D-04-0.945D-05 0.111D-03-0.599D-03 0.189D-03 0.505D-03
 Coeff:      0.568D-03-0.172D-02-0.596D-02 0.278D-02 0.225D-01 0.442D-02
 Coeff:     -0.322D-01-0.225D-01 0.443D-01 0.182D+00-0.454D-01-0.940D+00
 Coeff:      0.951D-01 0.170D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.03D-08 MaxDP=4.78D-06 DE=-6.00D-11 OVMax= 1.11D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  2.33D+00  2.46D+00
 E= -2905.00927832254     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.00927832254     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 1.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-05-0.185D-03 0.538D-03-0.259D-03-0.105D-03 0.596D-03
 Coeff-Com: -0.364D-03-0.805D-02-0.979D-02 0.524D-02 0.293D-01-0.188D-02
 Coeff-Com: -0.312D-01-0.361D-01 0.149D+00 0.361D+00-0.254D+00-0.107D+01
 Coeff-Com:  0.160D+00 0.171D+01
 Coeff:     -0.677D-05-0.185D-03 0.538D-03-0.259D-03-0.105D-03 0.596D-03
 Coeff:     -0.364D-03-0.805D-02-0.979D-02 0.524D-02 0.293D-01-0.188D-02
 Coeff:     -0.312D-01-0.361D-01 0.149D+00 0.361D+00-0.254D+00-0.107D+01
 Coeff:      0.160D+00 0.171D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.17D-08 MaxDP=4.87D-06 DE=-6.37D-12 OVMax= 1.20D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.73D-08    CP:  1.00D+00  2.84D+00  3.00D+00  1.94D+00
 E= -2905.00927832255     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 5.70D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.00927832255     IErMin=20 ErrMin= 5.70D-08
 ErrMax= 5.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-04 0.210D-03-0.470D-04-0.234D-03-0.946D-04 0.654D-03
 Coeff-Com:  0.988D-03-0.334D-02-0.674D-02 0.433D-02 0.986D-02 0.194D-02
 Coeff-Com: -0.177D-01-0.403D-01 0.385D-01 0.279D+00-0.862D-01-0.562D+00
 Coeff-Com:  0.831D-01 0.130D+01
 Coeff:     -0.296D-04 0.210D-03-0.470D-04-0.234D-03-0.946D-04 0.654D-03
 Coeff:      0.988D-03-0.334D-02-0.674D-02 0.433D-02 0.986D-02 0.194D-02
 Coeff:     -0.177D-01-0.403D-01 0.385D-01 0.279D+00-0.862D-01-0.562D+00
 Coeff:      0.831D-01 0.130D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.88D-06 DE=-7.28D-12 OVMax= 5.21D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.17D+00  1.55D+00
 E= -2905.00927832263     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.00927832263     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-04 0.642D-04-0.288D-05-0.233D-03 0.452D-03 0.336D-02
 Coeff-Com:  0.194D-02-0.601D-02-0.849D-02 0.732D-02 0.124D-01-0.686D-03
 Coeff-Com: -0.733D-01-0.821D-01 0.240D+00 0.261D+00-0.340D+00-0.452D+00
 Coeff-Com:  0.590D+00 0.847D+00
 Coeff:     -0.866D-04 0.642D-04-0.288D-05-0.233D-03 0.452D-03 0.336D-02
 Coeff:      0.194D-02-0.601D-02-0.849D-02 0.732D-02 0.124D-01-0.686D-03
 Coeff:     -0.733D-01-0.821D-01 0.240D+00 0.261D+00-0.340D+00-0.452D+00
 Coeff:      0.590D+00 0.847D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.24D-09 MaxDP=1.09D-06 DE=-8.09D-11 OVMax= 1.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.15D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.29D+00  1.72D+00
                    CP:  1.41D+00
 E= -2905.00927832258     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 5.76D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.00927832263     IErMin=20 ErrMin= 5.76D-09
 ErrMax= 5.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-14 BMatP= 4.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04 0.545D-05-0.213D-04-0.161D-03-0.859D-04 0.101D-02
 Coeff-Com:  0.828D-03-0.167D-02-0.814D-03 0.421D-03 0.129D-02 0.564D-02
 Coeff-Com: -0.178D-02-0.534D-01 0.116D-01 0.121D+00-0.272D-01-0.296D+00
 Coeff-Com:  0.429D-01 0.120D+01
 Coeff:      0.158D-04 0.545D-05-0.213D-04-0.161D-03-0.859D-04 0.101D-02
 Coeff:      0.828D-03-0.167D-02-0.814D-03 0.421D-03 0.129D-02 0.564D-02
 Coeff:     -0.178D-02-0.534D-01 0.116D-01 0.121D+00-0.272D-01-0.296D+00
 Coeff:      0.429D-01 0.120D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.70D-09 MaxDP=5.41D-07 DE= 4.55D-11 OVMax= 5.62D-07

 Error on total polarization charges =  0.01705
 SCF Done:  E(UBHandHLYP) =  -2905.00927832     A.U. after   27 cycles
            NFock= 27  Conv=0.27D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900561598099D+03 PE=-1.116463891369D+04 EE= 3.213605988030D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Thu Jul 29 13:20:30 2021, MaxMem=  4294967296 cpu:     12220.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10358193D+03


 **** Warning!!: The largest beta MO coefficient is  0.10344248D+03

 Leave Link  801 at Thu Jul 29 13:20:30 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 13:20:32 2021, MaxMem=  4294967296 cpu:        22.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 13:20:32 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 13:34:47 2021, MaxMem=  4294967296 cpu:     13654.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.47D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.38D+01 5.95D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 4.32D-01 9.71D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.18D-03 4.83D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.93D-05 4.42D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.26D-07 4.39D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-09 3.30D-06.
     39 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.46D-11 3.58D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 3.10D-13 2.53D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.13D-14 5.30D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.02D-16 1.66D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-15 2.95D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 5.10D-15 4.47D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 2.05D-15 2.39D-09.
      2 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D-15 1.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   887 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      220.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 14:55:26 2021, MaxMem=  4294967296 cpu:     77403.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul 29 14:55:45 2021, MaxMem=  4294967296 cpu:       294.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 14:55:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 15:05:24 2021, MaxMem=  4294967296 cpu:      9261.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.15876590D+00-4.99265859D+00 1.74286480D+00
 Polarizability= 2.42365511D+02-1.25585415D+00 2.10333689D+02
                -4.99465874D-01 6.22229708D+00 2.07669377D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000044651   -0.000384956   -0.000237524
      2        6           0.000226275    0.000201736   -0.000303731
      3        6           0.000089025   -0.000095645    0.000117460
      4        1          -0.000103742   -0.000007183    0.000047292
      5        1           0.000039910   -0.000033174   -0.000018966
      6        1           0.000027732   -0.000029729    0.000026686
      7        6           0.000047152    0.000055886   -0.000177811
      8        1          -0.000086183   -0.000013600   -0.000160110
      9        1          -0.000030901   -0.000103814   -0.000000990
     10        1           0.000005758   -0.000004827   -0.000010252
     11        6          -0.000299079   -0.000050421   -0.000033315
     12        8          -0.000150705    0.000467168    0.000853997
     13        7           0.000044142   -0.000274041    0.000893413
     14        1           0.000056221    0.000279194   -0.000363502
     15        1          -0.000457325   -0.000213604    0.000164562
     16       29          -0.000058124    0.002581396   -0.001293747
     17        1          -0.008420063   -0.003940506    0.003683611
     18        1           0.000167254    0.000330602   -0.000622262
     19        1           0.000436168    0.000096365   -0.000804064
     20        6          -0.000892773   -0.002326275    0.003820966
     21        6           0.031897191    0.032666815   -0.015294166
     22        1          -0.000517126   -0.000838744   -0.000476170
     23        6           0.000398133    0.006460329   -0.000030432
     24        1           0.001331954   -0.000194599   -0.000861892
     25        8           0.001937954   -0.006304109    0.002694741
     26        6          -0.077112577   -0.042617598    0.018330220
     27        1          -0.000227070   -0.000015828    0.000814884
     28        7           0.017613820   -0.000341543    0.000469609
     29        6           0.033961743    0.041657746   -0.001724737
     30        8           0.002584153   -0.003345244   -0.011473414
     31        1          -0.000009648   -0.001564931    0.000645941
     32        1          -0.001279914    0.000851474    0.001642918
     33       17          -0.000283679    0.000270351   -0.000362825
     34        1          -0.000059961    0.000139000   -0.000064637
     35        1          -0.000152578    0.000020734   -0.000339495
     36        8           0.000054442    0.000012767    0.000041323
     37        1           0.000134139    0.000114380    0.000098776
     38        1          -0.003141196   -0.022193310   -0.003058711
     39        1           0.005746902   -0.001502182    0.001828107
     40        1          -0.003472772    0.000189920    0.001538244
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077112577 RMS     0.011019972
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 15:05:24 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.016935464 RMS     0.003384787
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33848D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00155   0.00049   0.00066   0.00119   0.00174
     Eigenvalues ---    0.00223   0.00231   0.00247   0.00310   0.00312
     Eigenvalues ---    0.00435   0.00516   0.00646   0.00814   0.01122
     Eigenvalues ---    0.01297   0.01611   0.01672   0.02073   0.02082
     Eigenvalues ---    0.02661   0.03153   0.03377   0.03517   0.03602
     Eigenvalues ---    0.03872   0.03959   0.04233   0.04332   0.04347
     Eigenvalues ---    0.04458   0.04552   0.04644   0.04715   0.04754
     Eigenvalues ---    0.04769   0.04812   0.04829   0.04843   0.04868
     Eigenvalues ---    0.04903   0.04938   0.05032   0.05105   0.05260
     Eigenvalues ---    0.05628   0.05857   0.06299   0.06558   0.07886
     Eigenvalues ---    0.07975   0.08688   0.09121   0.10268   0.12511
     Eigenvalues ---    0.12660   0.12783   0.13027   0.13164   0.13360
     Eigenvalues ---    0.13810   0.14186   0.14352   0.15233   0.15614
     Eigenvalues ---    0.15773   0.15815   0.16225   0.16589   0.17308
     Eigenvalues ---    0.18210   0.18875   0.19041   0.19472   0.20715
     Eigenvalues ---    0.21264   0.23199   0.23867   0.24495   0.27036
     Eigenvalues ---    0.27403   0.29153   0.30351   0.30387   0.31337
     Eigenvalues ---    0.31881   0.32106   0.32446   0.34186   0.34947
     Eigenvalues ---    0.34957   0.34983   0.35003   0.35149   0.35197
     Eigenvalues ---    0.35362   0.35547   0.35721   0.35973   0.36093
     Eigenvalues ---    0.36200   0.36350   0.36896   0.38086   0.46039
     Eigenvalues ---    0.47041   0.47633   0.47792   0.48771   0.50261
     Eigenvalues ---    0.54746   0.55138   0.73816   0.81279
 Eigenvalue     1 is  -1.55D-03 should be greater than     0.000000 Eigenvector:
                         D100      D102       D97      D103       D99
   1                    0.31659   0.30429   0.29684   0.28972   0.28454
                         D105      D101       D98      D104       D66
   1                    0.27742   0.19278   0.17304   0.16591   0.15308
 RFO step:  Lambda=-5.22423135D-02 EMin=-1.55289045D-03
 Quintic linear search produced a step of  0.59541.
 Iteration  1 RMS(Cart)=  0.21363885 RMS(Int)=  0.05095385
 Iteration  2 RMS(Cart)=  0.11779706 RMS(Int)=  0.01405796
 Iteration  3 RMS(Cart)=  0.02564307 RMS(Int)=  0.00975934
 Iteration  4 RMS(Cart)=  0.00119517 RMS(Int)=  0.00975547
 Iteration  5 RMS(Cart)=  0.00002199 RMS(Int)=  0.00975547
 Iteration  6 RMS(Cart)=  0.00000088 RMS(Int)=  0.00975547
 ITry= 1 IFail=0 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91991   0.00012   0.00065   0.00004   0.00069   2.92060
    R2        2.85011   0.00036  -0.00154   0.00330  -0.00086   2.84924
    R3        2.79333  -0.00065   0.00106  -0.00028  -0.00052   2.79280
    R4        2.05137  -0.00012  -0.00031   0.00050   0.00019   2.05156
    R5        2.87952   0.00012  -0.00042   0.00071   0.00030   2.87982
    R6        2.88315  -0.00003  -0.00001   0.00023   0.00023   2.88337
    R7        2.05550  -0.00001  -0.00004   0.00018   0.00014   2.05564
    R8        2.05203   0.00001  -0.00010  -0.00024  -0.00034   2.05169
    R9        2.05077  -0.00003  -0.00001  -0.00017  -0.00018   2.05059
   R10        2.04739   0.00000   0.00004  -0.00007  -0.00003   2.04736
   R11        2.05244  -0.00001  -0.00029  -0.00148  -0.00177   2.05067
   R12        2.05457  -0.00005   0.00032   0.00012   0.00044   2.05501
   R13        2.04953   0.00000   0.00000   0.00033   0.00033   2.04986
   R14        2.29774   0.00038  -0.00031   0.00250   0.00121   2.29895
   R15        2.45065  -0.00004  -0.00005  -0.00098  -0.00103   2.44961
   R16        3.80143   0.00088  -0.00738  -0.00491  -0.01047   3.79096
   R17        1.90406  -0.00013   0.00006  -0.00031  -0.00025   1.90382
   R18        1.90751  -0.00010  -0.00032   0.00005  -0.00026   1.90724
   R19        3.88919   0.00040   0.00509  -0.01761  -0.01084   3.87835
   R20        3.88379  -0.00165  -0.00284   0.00707  -0.00218   3.88161
   R21        3.86259   0.00116   0.00275   0.01383   0.00388   3.86646
   R22        4.58824   0.00046  -0.00536   0.05448   0.04912   4.63736
   R23        2.02459   0.00883  -0.01324   0.02303   0.00980   2.03438
   R24        2.05390  -0.00066   0.00230  -0.00800  -0.00570   2.04820
   R25        2.04780   0.00040  -0.00184   0.00256   0.00072   2.04852
   R26        2.86830   0.00197  -0.00507   0.01740   0.01233   2.88063
   R27        2.05077  -0.00025   0.00055  -0.00051   0.00003   2.05080
   R28        2.88348  -0.00073  -0.00082   0.00437   0.00355   2.88704
   R29        3.02524  -0.01446   0.03989  -0.16043  -0.12054   2.90470
   R30        2.05469  -0.00086   0.00057  -0.00093  -0.00036   2.05433
   R31        2.05195  -0.00037   0.00032  -0.00083  -0.00051   2.05144
   R32        2.05413  -0.00154   0.00188  -0.00520  -0.00332   2.05081
   R33        2.46225   0.00074   0.00503  -0.01814  -0.01311   2.44913
   R34        1.81687  -0.00034  -0.00009   0.00060   0.00051   1.81738
   R35        2.86759  -0.01694   0.03476  -0.15993  -0.11170   2.75590
   R36        2.80317   0.00592  -0.01541   0.02092   0.01733   2.82050
   R37        2.11275   0.01046   0.07720  -0.08015  -0.00295   2.10980
   R38        1.91445  -0.00164   0.00248  -0.00365  -0.00117   1.91328
   R39        1.90622  -0.00088   0.00120  -0.00343  -0.00223   1.90400
   R40        2.32364  -0.00399   0.00899  -0.02430  -0.01379   2.30984
   R41        1.81675   0.00017  -0.00009   0.00078   0.00069   1.81744
    A1        1.99346   0.00054  -0.00500   0.00209  -0.00219   1.99127
    A2        1.96094  -0.00012  -0.00046  -0.00394  -0.00335   1.95759
    A3        1.89444  -0.00024   0.00055  -0.00067  -0.00058   1.89386
    A4        1.87685  -0.00037   0.00072  -0.00045  -0.00176   1.87509
    A5        1.84134   0.00007   0.00219   0.00014   0.00278   1.84413
    A6        1.89082   0.00012   0.00256   0.00324   0.00596   1.89678
    A7        1.97320  -0.00048   0.00065  -0.00225  -0.00160   1.97160
    A8        1.95978   0.00045  -0.00140   0.00311   0.00171   1.96149
    A9        1.80970   0.00005  -0.00027  -0.00005  -0.00031   1.80939
   A10        1.94954   0.00009  -0.00006  -0.00051  -0.00057   1.94898
   A11        1.86816   0.00012   0.00006   0.00119   0.00125   1.86941
   A12        1.89400  -0.00025   0.00113  -0.00156  -0.00043   1.89357
   A13        1.94174   0.00015  -0.00009   0.00222   0.00214   1.94388
   A14        1.90520  -0.00004  -0.00032  -0.00054  -0.00087   1.90434
   A15        1.95415  -0.00001   0.00006  -0.00068  -0.00062   1.95353
   A16        1.88399  -0.00007   0.00039  -0.00015   0.00025   1.88424
   A17        1.89219  -0.00008   0.00021  -0.00070  -0.00049   1.89170
   A18        1.88441   0.00004  -0.00024  -0.00021  -0.00045   1.88397
   A19        1.96764   0.00007  -0.00035   0.00221   0.00185   1.96949
   A20        1.93996  -0.00011  -0.00016  -0.00089  -0.00105   1.93891
   A21        1.91591  -0.00004   0.00031  -0.00267  -0.00236   1.91355
   A22        1.88197   0.00010  -0.00084   0.00110   0.00026   1.88224
   A23        1.87885  -0.00006   0.00151   0.00028   0.00179   1.88064
   A24        1.87619   0.00004  -0.00043  -0.00003  -0.00047   1.87572
   A25        2.13940  -0.00009   0.00002   0.00129  -0.00071   2.13869
   A26        2.00989   0.00044  -0.00075   0.00285   0.00312   2.01301
   A27        2.13368  -0.00035   0.00080  -0.00422  -0.00241   2.13127
   A28        2.02690   0.00019   0.00265  -0.00526   0.00021   2.02711
   A29        1.90801  -0.00015  -0.00096   0.00582   0.00400   1.91201
   A30        1.92988  -0.00049   0.00227  -0.00420  -0.00207   1.92781
   A31        1.96997   0.00085  -0.00114   0.00065   0.00095   1.97092
   A32        1.85430   0.00006   0.00073   0.00048   0.00151   1.85581
   A33        1.96379  -0.00043  -0.00878   0.00046  -0.00888   1.95491
   A34        1.83330   0.00010   0.00861  -0.00382   0.00446   1.83776
   A35        1.40939  -0.00059   0.00056   0.00698   0.00279   1.41218
   A36        2.82400  -0.00078   0.00814   0.03902   0.04527   2.86927
   A37        1.58813   0.00139  -0.00293   0.01315   0.01809   1.60623
   A38        1.76613  -0.00015   0.00029  -0.00550  -0.00450   1.76163
   A39        1.77736   0.00062   0.00096  -0.00032   0.00372   1.78108
   A40        2.76187   0.00149  -0.02036   0.07551   0.06018   2.82205
   A41        1.76305  -0.00021   0.01861  -0.03821  -0.02016   1.74289
   A42        1.39724  -0.00134  -0.00159   0.01677   0.00717   1.40440
   A43        1.67574   0.00092  -0.01063  -0.03112  -0.04052   1.63522
   A44        1.75093  -0.00122   0.00252  -0.03797  -0.03957   1.71137
   A45        1.88913   0.00040  -0.00002  -0.00859  -0.00864   1.88049
   A46        1.96013  -0.00012  -0.00214   0.00485   0.00267   1.96280
   A47        1.88010  -0.00033   0.00119   0.00215   0.00329   1.88339
   A48        1.94067  -0.00067  -0.00148  -0.00499  -0.00647   1.93420
   A49        1.89115  -0.00008   0.00301  -0.00167   0.00136   1.89251
   A50        1.90054   0.00081  -0.00026   0.00820   0.00793   1.90847
   A51        1.91839  -0.00144   0.01220  -0.01613  -0.00397   1.91442
   A52        1.86339   0.00315  -0.01395   0.02845   0.01454   1.87793
   A53        1.84295  -0.00178  -0.00856  -0.00545  -0.01389   1.82905
   A54        1.93500   0.00072   0.00697  -0.02632  -0.01927   1.91574
   A55        1.93238   0.00191  -0.01882   0.03126   0.01232   1.94470
   A56        1.96787  -0.00267   0.02165  -0.01135   0.01049   1.97836
   A57        1.93425   0.00100   0.00204   0.01008   0.01203   1.94628
   A58        1.94853   0.00253  -0.01279   0.02494   0.01208   1.96061
   A59        1.92185  -0.00300   0.00389  -0.01497  -0.01105   1.91080
   A60        1.89066  -0.00126   0.00300  -0.00580  -0.00297   1.88769
   A61        1.89064   0.00065   0.00154  -0.00499  -0.00343   1.88722
   A62        1.87594   0.00002   0.00276  -0.01052  -0.00771   1.86823
   A63        1.91915  -0.00011  -0.00554   0.00937   0.00383   1.92298
   A64        2.00536   0.00295   0.00814   0.17153   0.07723   2.08259
   A65        2.39237  -0.00477   0.16178  -0.17538  -0.10026   2.29212
   A66        1.52140  -0.00303   0.17791   0.01394   0.19535   1.71674
   A67        1.82694   0.00667  -0.01802   0.11056   0.05807   1.88501
   A68        1.67508   0.00303   0.13255  -0.01101   0.10356   1.77864
   A69        1.26312   0.01106  -0.02816   0.18314   0.16192   1.42503
   A70        1.90959  -0.00065  -0.00964  -0.04082  -0.03134   1.87825
   A71        1.79915   0.00048  -0.00734  -0.00600  -0.02337   1.77577
   A72        2.05143   0.00058   0.02130   0.01394   0.03349   2.08492
   A73        1.96561  -0.00213   0.01271  -0.01573  -0.00464   1.96096
   A74        1.89290   0.00102  -0.01297   0.03879   0.01475   1.90765
   A75        1.84475   0.00049  -0.00222   0.00748   0.00943   1.85418
   A76        2.03778   0.00043   0.00671   0.02984   0.02739   2.06517
   A77        2.09524   0.00917  -0.02069   0.06097   0.03078   2.12601
   A78        2.14995  -0.00964   0.01386  -0.09119  -0.05936   2.09058
   A79        1.98208   0.00341  -0.01019   0.01363   0.00185   1.98393
   A80        1.93348  -0.00018   0.00092  -0.00263  -0.00170   1.93178
    D1       -1.34544  -0.00015   0.00179   0.02194   0.02309  -1.32235
    D2        0.87985  -0.00005   0.00107   0.02200   0.02242   0.90226
    D3        2.92090  -0.00010   0.00158   0.02162   0.02255   2.94345
    D4        2.79393   0.00002   0.00513   0.02408   0.02981   2.82374
    D5       -1.26397   0.00012   0.00440   0.02413   0.02914  -1.23483
    D6        0.77707   0.00006   0.00491   0.02376   0.02928   0.80635
    D7        0.70332   0.00011   0.00186   0.02294   0.02485   0.72817
    D8        2.92860   0.00021   0.00114   0.02300   0.02417   2.95278
    D9       -1.31353   0.00015   0.00164   0.02262   0.02431  -1.28922
   D10       -2.17645   0.00012   0.03372   0.00316   0.03724  -2.13921
   D11        0.98660   0.00007   0.03050   0.00711   0.03740   1.02401
   D12        0.01242   0.00007   0.03011  -0.00085   0.02998   0.04240
   D13       -3.10772   0.00002   0.02689   0.00309   0.03015  -3.07757
   D14        2.02772   0.00007   0.03441   0.00271   0.03734   2.06507
   D15       -1.09241   0.00002   0.03119   0.00665   0.03751  -1.05490
   D16       -1.83956   0.00034  -0.05818  -0.02625  -0.08435  -1.92391
   D17        0.19600   0.00004  -0.05655  -0.02464  -0.08134   0.11466
   D18        2.24385   0.00039  -0.04496  -0.03184  -0.07649   2.16736
   D19        2.23547   0.00000  -0.05195  -0.02585  -0.07791   2.15755
   D20       -2.01216  -0.00030  -0.05032  -0.02424  -0.07490  -2.08706
   D21        0.03569   0.00005  -0.03872  -0.03145  -0.07005  -0.03436
   D22        0.25315   0.00004  -0.05608  -0.02737  -0.08319   0.16996
   D23        2.28871  -0.00026  -0.05445  -0.02576  -0.08017   2.20854
   D24       -1.94663   0.00009  -0.04286  -0.03297  -0.07533  -2.02195
   D25       -0.91500   0.00013  -0.00128   0.01131   0.01003  -0.90497
   D26       -2.99229   0.00014  -0.00150   0.01047   0.00897  -2.98332
   D27        1.20539   0.00013  -0.00103   0.01151   0.01048   1.21587
   D28        3.13754  -0.00016   0.00015   0.00935   0.00950  -3.13614
   D29        1.06026  -0.00015  -0.00008   0.00851   0.00844   1.06869
   D30       -1.02525  -0.00016   0.00039   0.00956   0.00995  -1.01530
   D31        1.06668   0.00002  -0.00123   0.01080   0.00957   1.07625
   D32       -1.01060   0.00003  -0.00145   0.00996   0.00851  -1.00210
   D33       -3.09611   0.00002  -0.00098   0.01100   0.01002  -3.08609
   D34        0.89480   0.00020  -0.00440   0.00908   0.00468   0.89948
   D35       -1.22063   0.00010  -0.00296   0.00675   0.00379  -1.21683
   D36        2.98920   0.00014  -0.00252   0.00905   0.00653   2.99573
   D37        3.13261  -0.00001  -0.00473   0.00818   0.00345   3.13606
   D38        1.01719  -0.00010  -0.00328   0.00584   0.00256   1.01975
   D39       -1.05617  -0.00006  -0.00284   0.00814   0.00530  -1.05088
   D40       -1.09516   0.00004  -0.00399   0.00836   0.00437  -1.09079
   D41        3.07260  -0.00006  -0.00254   0.00603   0.00349   3.07609
   D42        0.99924  -0.00002  -0.00210   0.00833   0.00622   1.00546
   D43       -0.05635  -0.00014  -0.00551   0.03463   0.02792  -0.02844
   D44        3.06227  -0.00007  -0.00209   0.03050   0.02781   3.09008
   D45        3.12412   0.00001   0.00376   0.00206   0.00607   3.13019
   D46        0.00390  -0.00005   0.00057   0.00591   0.00622   0.01012
   D47        0.05812   0.00010  -0.01448  -0.04020  -0.05390   0.00422
   D48       -1.68359   0.00017  -0.02186  -0.07458  -0.09776  -1.78135
   D49       -2.73041  -0.00116   0.00670  -0.11392  -0.11052  -2.84093
   D50        1.79479  -0.00019   0.00471  -0.07755  -0.07353   1.72126
   D51       -0.04903  -0.00009   0.03058   0.03793   0.06820   0.01917
   D52        2.77272  -0.00092   0.03914   0.07924   0.11600   2.88871
   D53        1.15285   0.00065   0.04844   0.00932   0.05894   1.21178
   D54       -1.78929   0.00014   0.03271   0.03736   0.06971  -1.71958
   D55       -2.21855  -0.00022   0.03990   0.02925   0.06912  -2.14943
   D56        0.60320  -0.00104   0.04847   0.07056   0.11691   0.72011
   D57       -1.01667   0.00052   0.05776   0.00064   0.05985  -0.95682
   D58        2.32438   0.00001   0.04203   0.02868   0.07063   2.39501
   D59        2.05494  -0.00014   0.03823   0.03069   0.06911   2.12405
   D60       -1.40649  -0.00096   0.04679   0.07199   0.11690  -1.28959
   D61       -3.02636   0.00060   0.05609   0.00207   0.05984  -2.96652
   D62        0.31469   0.00009   0.04036   0.03012   0.07061   0.38530
   D63       -0.65344  -0.00093   0.07758  -0.09048  -0.00974  -0.66318
   D64       -2.74850   0.00158   0.07144  -0.04969   0.02115  -2.72735
   D65        1.51449   0.00035   0.06833  -0.06191   0.00892   1.52341
   D66       -2.33613  -0.00052   0.06866  -0.13375  -0.06241  -2.39854
   D67        1.85199   0.00200   0.06252  -0.09297  -0.03152   1.82047
   D68       -0.16820   0.00076   0.05940  -0.10518  -0.04375  -0.21195
   D69        0.42014   0.00087   0.04768  -0.05442   0.00062   0.42076
   D70       -1.67493   0.00339   0.04154  -0.01364   0.03152  -1.64341
   D71        2.58806   0.00216   0.03842  -0.02585   0.01928   2.60735
   D72        2.15612  -0.00062   0.05178  -0.08680  -0.03265   2.12347
   D73        0.06105   0.00190   0.04564  -0.04602  -0.00176   0.05930
   D74       -1.95914   0.00066   0.04252  -0.05823  -0.01399  -1.97313
   D75        2.67216   0.00087  -0.03078   0.10760   0.07512   2.74727
   D76        1.50220   0.00037  -0.04724   0.13048   0.08145   1.58365
   D77       -0.19136   0.00184  -0.04248   0.07936   0.03721  -0.15415
   D78       -1.83839   0.00091  -0.03089   0.10240   0.07127  -1.76712
   D79       -0.95895   0.00139  -0.01085  -0.04639  -0.05712  -1.01606
   D80       -3.01500  -0.00203  -0.00540  -0.05534  -0.06088  -3.07589
   D81        1.07045  -0.00052  -0.02497  -0.04427  -0.06925   1.00120
   D82       -3.07884   0.00145  -0.00823  -0.03515  -0.04325  -3.12209
   D83        1.14829  -0.00198  -0.00278  -0.04410  -0.04702   1.10127
   D84       -1.04944  -0.00046  -0.02235  -0.03302  -0.05539  -1.10483
   D85        1.12184   0.00144  -0.01088  -0.03527  -0.04600   1.07584
   D86       -0.93422  -0.00199  -0.00543  -0.04422  -0.04976  -0.98398
   D87       -3.13195  -0.00047  -0.02500  -0.03315  -0.05813   3.09311
   D88       -3.12955  -0.00028  -0.00943  -0.01785  -0.02714   3.12649
   D89        1.04434  -0.00109  -0.00591  -0.03438  -0.04026   1.00408
   D90       -1.03800  -0.00077  -0.00374  -0.02733  -0.03097  -1.06896
   D91       -1.04027   0.00032   0.00087  -0.03484  -0.03408  -1.07435
   D92        3.13362  -0.00049   0.00438  -0.05137  -0.04720   3.08643
   D93        1.05129  -0.00017   0.00656  -0.04432  -0.03791   1.01338
   D94        1.13751   0.00138  -0.00255  -0.02251  -0.02495   1.11256
   D95       -0.97178   0.00057   0.00096  -0.03904  -0.03807  -1.00985
   D96       -3.05412   0.00089   0.00314  -0.03199  -0.02878  -3.08290
   D97       -1.01326  -0.00671  -0.08287  -0.34045  -0.42449  -1.43775
   D98        1.69872   0.01245   0.18510   0.08471   0.26646   1.96518
   D99        0.64962  -0.00480   0.15344  -0.34732  -0.18896   0.46067
   D100      -3.08888  -0.00497  -0.08206  -0.33452  -0.41800   2.77630
   D101      -0.37690   0.01420   0.18591   0.09064   0.27295  -0.10395
   D102      -1.42600  -0.00305   0.15425  -0.34139  -0.18247  -1.60847
   D103       1.01509  -0.00539  -0.09331  -0.31544  -0.41007   0.60502
   D104      -2.55611   0.01378   0.17465   0.10972   0.28088  -2.27523
   D105       2.67798  -0.00347   0.14299  -0.32231  -0.17454   2.50344
   D106      -3.03253   0.00264   0.03567   0.00788   0.04646  -2.98607
   D107       0.08712   0.00017   0.02621  -0.01230   0.01100   0.09812
   D108       2.29807   0.00668   0.22651   0.21987   0.45865   2.75672
   D109      -1.99531   0.00565   0.21904   0.17851   0.40952  -1.58580
   D110       0.04006   0.00566   0.21569   0.20312   0.42785   0.46791
   D111      -0.54591  -0.00405  -0.04545   0.00195  -0.04442  -0.59033
   D112       1.44390  -0.00507  -0.05292  -0.03941  -0.09355   1.35034
   D113      -2.80392  -0.00507  -0.05627  -0.01480  -0.07522  -2.87914
   D114       0.73342   0.00833  -0.03427   0.19208   0.15939   0.89281
   D115       2.72323   0.00731  -0.04174   0.15072   0.11025   2.83348
   D116      -1.52459   0.00731  -0.04509   0.17533   0.12858  -1.39600
   D117       0.82991  -0.01596  -0.24391  -0.37225  -0.59610   0.23381
   D118      -2.28898  -0.01367  -0.23400  -0.35352  -0.56260  -2.85158
   D119      -2.71291   0.00163   0.00717   0.04293   0.04426  -2.66865
   D120       0.45138   0.00392   0.01708   0.06166   0.07776   0.52915
   D121       1.96978  -0.00237  -0.13394   0.04285  -0.09849   1.87129
   D122      -1.14911  -0.00008  -0.12403   0.06157  -0.06499  -1.21409
   D123       3.05480   0.00076   0.03125  -0.05656  -0.02205   3.03275
   D124      -0.11021  -0.00173   0.02112  -0.07636  -0.05686  -0.16707
         Item               Value     Threshold  Converged?
 Maximum Force            0.016935     0.000450     NO 
 RMS     Force            0.003385     0.000300     NO 
 Maximum Displacement     1.419917     0.001800     NO 
 RMS     Displacement     0.337815     0.001200     NO 
 Predicted change in Energy=-5.108756D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 15:05:24 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.819145   -1.183320    0.103076
      2          6           0       -4.058727   -0.742475   -0.707920
      3          6           0       -5.372712   -1.168181   -0.064033
      4          1           0       -5.375579   -2.229440    0.165051
      5          1           0       -6.186499   -0.972789   -0.754737
      6          1           0       -5.571631   -0.620828    0.849545
      7          6           0       -4.044552    0.749800   -1.025762
      8          1           0       -3.114383    1.074873   -1.480406
      9          1           0       -4.201588    1.342685   -0.127761
     10          1           0       -4.848932    0.983385   -1.715012
     11          6           0       -2.565211   -0.355837    1.337626
     12          8           0       -1.517748    0.233401    1.526365
     13          7           0       -1.584252   -1.158368   -0.708446
     14          1           0       -1.272100   -2.101408   -0.876387
     15          1           0       -1.766109   -0.753943   -1.615085
     16         29           0       -0.108501    0.004715    0.117068
     17          1           0        3.533697   -2.612264   -0.137843
     18          1           0        4.911183   -1.322930    1.504276
     19          1           0        5.406010   -0.238143    0.221923
     20          6           0        5.084403   -1.250827    0.436779
     21          6           0        3.848528   -1.611526   -0.379424
     22          1           0        4.499120   -0.588914   -2.186345
     23          6           0        4.186095   -1.580460   -1.869095
     24          1           0        3.348119   -1.884954   -2.488414
     25          8           0        3.539273    0.736219    1.673518
     26          6           0        2.650944   -0.722656   -0.007422
     27          1           0        5.893082   -1.928733    0.183355
     28          7           0        1.546351   -0.581684   -0.949126
     29          6           0        2.481574    0.306966    1.059761
     30          8           0        1.359804    0.677956    1.372903
     31          1           0        3.288481    1.284536    2.422752
     32          1           0        4.998199   -2.271557   -2.070647
     33         17           0       -0.415681    2.061111   -1.186360
     34          1           0       -3.965592   -1.294785   -1.640436
     35          1           0       -2.981725   -2.196450    0.457680
     36          8           0       -3.532848   -0.334612    2.199930
     37          1           0       -3.296765    0.202093    2.962276
     38          1           0        2.201690   -1.376083    0.778502
     39          1           0        1.674219    0.201202   -1.578271
     40          1           0        1.496259   -1.403986   -1.529187
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545517   0.000000
     3  C    2.559075   1.523933   0.000000
     4  H    2.762891   2.169618   1.085707   0.000000
     5  H    3.481270   2.140713   1.085126   1.755783   0.000000
     6  H    2.906853   2.174713   1.083416   1.759148   1.753756
     7  C    2.552029   1.525814   2.523407   3.473549   2.762011
     8  H    2.773809   2.188898   3.483885   4.328859   3.762634
     9  H    2.888795   2.169075   2.771289   3.771481   3.113582
    10  H    3.481392   2.148779   2.762121   3.759553   2.556919
    11  C    1.507754   2.562096   3.241391   3.575401   4.227569
    12  O    2.393007   3.521496   4.399381   4.775105   5.334375
    13  N    1.477888   2.509182   3.842889   4.035388   4.606220
    14  H    2.048312   3.104895   4.283206   4.235508   5.043798
    15  H    2.060419   2.465599   3.947777   4.286519   4.508652
    16  Cu   2.959596   4.104044   5.396332   5.721526   6.217525
    17  H    6.516020   7.840026   9.023023   8.922639   9.876773
    18  H    7.857533   9.256891  10.403944  10.413105  11.330679
    19  H    8.280136   9.523665  10.822550  10.964085  11.656751
    20  C    7.910878   9.228520  10.469427  10.509174  11.337119
    21  C    6.698808   7.961648   9.237278   9.260800  10.062337
    22  H    7.691018   8.685970  10.113992  10.282513  10.787925
    23  C    7.288386   8.368252   9.736479   9.797170  10.449965
    24  H    6.726311   7.703038   9.079884   9.124826   9.733788
    25  O    6.824983   8.098604   9.277354   9.515524  10.168961
    26  C    5.490564   6.746168   8.036216   8.168551   8.872511
    27  H    8.744426  10.061813  11.294147  11.272687  12.153606
    28  N    4.530634   5.612570   7.000058   7.202056   7.745174
    29  C    5.588722   6.855768   8.070241   8.304741   8.947942
    30  O    4.747675   5.975611   7.127397   7.434867   8.012397
    31  H    6.983860   8.239620   9.338961   9.618273  10.245350
    32  H    8.186587   9.285636  10.620722  10.612040  11.336485
    33  Cl   4.238586   4.621773   6.021636   6.695949   6.534003
    34  H    2.089641   1.087799   2.116851   2.474151   2.412586
    35  H    1.085638   2.152347   2.654494   2.411898   3.638389
    36  O    2.372019   2.983034   3.034052   3.335681   4.022337
    37  H    3.212867   3.865635   3.917367   4.249505   4.852536
    38  H    5.069728   6.465581   7.623953   7.649807   8.536697
    39  H    4.993410   5.874922   7.336713   7.658122   7.990454
    40  H    4.619057   5.654197   7.027449   7.125586   7.733723
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.779814   0.000000
     8  H    3.787102   1.085167   0.000000
     9  H    2.586026   1.087464   1.755958   0.000000
    10  H    3.110104   1.084738   1.752733   1.751433   0.000000
    11  C    3.057288   2.999414   3.207776   2.776701   4.040730
    12  O    4.197829   3.628327   3.506848   3.342101   4.708056
    13  N    4.314566   3.129676   2.815065   3.666458   4.032173
    14  H    4.863839   3.979723   3.721237   4.583026   4.797184
    15  H    4.535870   2.792821   2.276082   3.541122   3.540070
    16  Cu   5.547397   4.165778   3.568261   4.313174   5.175519
    17  H    9.372713   8.337969   7.719742   8.687713   9.256599
    18  H   10.526681   9.534280   8.891990   9.633880  10.532937
    19  H   11.002225   9.583625   8.787436   9.743061  10.507506
    20  C   10.682619   9.459353   8.735249   9.657880  10.406395
    21  C    9.551505   8.264038   7.543940   8.578757   9.174049
    22  H   10.518445   8.725448   7.825085   9.147195   9.491067
    23  C   10.174730   8.595632   7.778101   9.051534   9.393017
    24  H    9.607390   7.983287   7.179177   8.543326   8.718783
    25  O    9.248193   8.049888   7.371096   7.970780   9.050150
    26  C    8.267739   6.930715   6.216091   7.158025   7.878743
    27  H   11.558291  10.363063   9.639719  10.616089  11.290487
    28  N    7.341827   5.747776   4.974825   6.116915   6.628399
    29  C    8.109199   6.865554   6.193292   6.866410   7.867225
    30  O    7.071460   5.913190   5.321397   5.798529   6.940959
    31  H    9.198205   8.121057   7.501684   7.912625   9.133963
    32  H   11.089353   9.591232   8.795508  10.073413  10.377241
    33  Cl   6.158046   3.861869   2.888273   3.996231   4.592895
    34  H    3.038681   2.136442   2.522983   3.049611   2.444567
    35  H    3.056756   3.465630   3.804646   3.788969   4.280001
    36  O    2.462132   3.441348   3.963160   2.945961   4.335432
    37  H    3.211830   4.094339   4.531273   3.415843   4.989656
    38  H    7.810249   6.840343   6.274590   7.015340   7.841937
    39  H    7.685855   5.771530   4.868632   6.158902   6.571302
    40  H    7.498452   5.965972   5.234992   6.478708   6.782000
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216554   0.000000
    13  N    2.406813   2.633595   0.000000
    14  H    3.101775   3.359299   1.007456   0.000000
    15  H    3.084729   3.302308   1.009270   1.614120   0.000000
    16  Cu   2.766800   2.006088   2.052334   2.603203   2.514673
    17  H    6.668219   6.031956   5.350963   4.888977   5.807198
    18  H    7.540524   6.614666   6.863956   6.671324   7.391914
    19  H    8.049783   7.061327   7.111692   7.019628   7.421586
    20  C    7.754297   6.854088   6.766909   6.546222   7.168442
    21  C    6.757297   5.986042   5.461566   5.167957   5.812612
    22  H    7.897941   7.117802   6.286165   6.108241   6.293383
    23  C    7.573830   6.881356   5.901032   5.572141   6.014681
    24  H    7.207236   6.654513   5.293817   4.898153   5.310106
    25  O    6.210485   5.084086   5.959339   6.140313   6.417365
    26  C    5.399258   4.543626   4.314878   4.248098   4.700630
    27  H    8.680384   7.835745   7.569630   7.245185   7.954730
    28  N    4.710115   4.022576   3.192361   3.202892   3.383130
    29  C    5.097701   4.027121   4.669551   4.861996   5.130608
    30  O    4.059029   2.915730   4.046180   4.439717   4.555189
    31  H    6.175276   5.000823   6.286152   6.568701   6.782950
    32  H    8.514193   7.853080   6.813475   6.385284   6.947414
    33  Cl   4.102758   3.451659   3.458180   4.260998   3.151506
    34  H    3.422213   4.284381   2.560858   2.913643   2.265144
    35  H    2.082221   3.031418   2.095327   2.170619   2.802660
    36  O    1.296280   2.199309   3.596423   4.206695   4.225109
    37  H    1.867069   2.286422   4.272910   4.913321   4.920279
    38  H    4.906818   4.121160   4.073300   3.915606   4.675441
    39  H    5.175472   4.452914   3.636297   3.804661   3.570646
    40  H    5.080627   4.593656   3.197419   2.928541   3.327609
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.492123   0.000000
    18  H    5.374404   2.501281   0.000000
    19  H    5.520852   3.044904   1.751012   0.000000
    20  C    5.352089   2.142054   1.083860   1.084030   0.000000
    21  C    4.303117   1.076549   2.181937   2.161839   1.524362
    22  H    5.185391   3.036832   3.785401   2.597161   2.767936
    23  C    4.990109   2.118367   3.460015   2.768097   2.496532
    24  H    4.723093   2.467510   4.324421   3.780585   3.460283
    25  O    4.032852   3.807020   2.480096   2.557581   2.804515
    26  C    2.856415   2.089709   2.784643   2.806730   2.529427
    27  H    6.305681   2.477314   1.753840   1.759779   1.085238
    28  N    2.054062   2.954823   4.229742   4.048004   3.858277
    29  C    2.772817   3.326128   2.959249   3.090540   3.096699
    30  O    2.046044   4.222998   4.078369   4.305319   4.297577
    31  H    4.300420   4.669243   3.205563   3.412642   3.687477
    32  H    6.003824   2.448792   3.699667   3.091433   2.708599
    33  Cl   2.453987   6.207851   6.860520   6.415755   6.622269
    34  H    4.433358   7.760984   9.417385   9.613105   9.285428
    35  H    3.635459   6.555782   8.009770   8.616533   8.121396
    36  O    4.022389   7.783890   8.530086   9.155599   8.843369
    37  H    4.277755   8.011651   8.474778   9.134639   8.873167
    38  H    2.771477   2.035209   2.805517   3.445628   2.905598
    39  H    2.467969   3.667163   4.722607   4.166532   4.218788
    40  H    2.696266   2.747167   4.568389   4.439789   4.094296
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.175768   0.000000
    23  C    1.527755   1.087104   0.000000
    24  H    2.184722   1.759479   1.085577   0.000000
    25  O    3.134026   4.192354   4.281996   4.922273   0.000000
    26  C    1.537102   2.860305   2.560926   2.827068   2.396456
    27  H    2.144188   3.058386   2.692146   3.690136   3.855253
    28  N    2.585566   3.201501   2.968526   2.704494   3.547798
    29  C    2.760512   3.925595   3.878913   4.259690   1.296026
    30  O    3.808691   4.912078   4.857871   5.042983   2.200874
    31  H    4.068540   5.120472   5.237734   5.845406   0.961716
    32  H    2.148865   1.758907   1.085243   1.745496   5.019358
    33  Cl   5.685322   5.672554   5.907920   5.606511   5.057263
    34  H    7.921550   8.511617   8.159896   7.386321   8.451643
    35  H    6.906174   8.095560   7.561149   6.988808   7.252740
    36  O    7.922644   9.155140   8.814261   8.469466   7.172077
    37  H    8.093910   9.376023   9.083658   8.844223   6.976933
    38  H    2.026895   3.832511   3.315027   3.499427   2.655561
    39  H    3.074221   2.995681   3.093287   2.825305   3.786661
    40  H    2.626442   3.180153   2.716965   2.140288   4.360242
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.464459   0.000000
    28  N    1.458357   4.689470   0.000000
    29  C    1.492544   4.171909   2.387461   0.000000
    30  O    2.352457   5.362878   2.648266   1.222317   0.000000
    31  H    3.215745   4.703609   4.229345   1.861313   2.278139
    32  H    3.487922   2.449259   4.003590   4.773011   5.813397
    33  Cl   4.306210   7.589168   3.300033   4.064010   3.408122
    34  H    6.839051  10.045972   5.600709   7.170957   6.428978
    35  H    5.840836   8.883081   5.008997   6.039639   5.286655
    36  O    6.577406   9.770157   5.981293   6.155070   5.064318
    37  H    6.711893   9.834435   6.274484   6.084387   4.943297
    38  H    1.116456   3.779682   2.011278   1.729189   2.298078
    39  H    2.067625   5.043685   1.012465   2.760837   3.005924
    40  H    2.028122   4.747654   1.007552   3.255896   3.574246
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.979930   0.000000
    33  Cl   5.229683   6.990285   0.000000
    34  H    8.705398   9.027110   4.906128   0.000000
    35  H    7.436011   8.371217   5.235865   2.486580   0.000000
    36  O    7.014401   9.734904   5.188756   3.982161   2.608758
    37  H    6.695388  10.012776   5.382172   4.885993   3.482135
    38  H    3.311127   4.091453   4.746117   6.625197   5.257730
    39  H    4.448330   4.172029   2.824984   5.835178   5.618865
    40  H    5.104707   3.648211   3.972398   5.464075   4.962659
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961748   0.000000
    38  H    5.999171   6.123113   0.000000
    39  H    6.455652   6.732551   2.884516   0.000000
    40  H    6.351519   6.762086   2.413264   1.615769   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 1.43D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.673570   -0.411643    1.056551
      2          6           0       -3.919760   -1.045424    0.397798
      3          6           0       -5.222175   -0.641860    1.078404
      4          1           0       -5.178956   -0.814360    2.149448
      5          1           0       -6.033465   -1.239485    0.675726
      6          1           0       -5.460519    0.401453    0.909640
      7          6           0       -3.970465   -0.798559   -1.107060
      8          1           0       -3.049614   -1.074541   -1.610503
      9          1           0       -4.168867    0.248111   -1.325454
     10          1           0       -4.774168   -1.380656   -1.545102
     11          6           0       -2.477653    1.046542    0.726952
     12          8           0       -1.461914    1.469296    0.207764
     13          7           0       -1.428834   -1.119426    0.690725
     14          1           0       -1.070387   -1.608741    1.495121
     15          1           0       -1.615405   -1.822306   -0.009116
     16         29           0       -0.021967    0.118221   -0.146550
     17          1           0        3.742084   -0.955967    2.057358
     18          1           0        5.032320    1.084813    1.403968
     19          1           0        5.495597    0.300616   -0.091509
     20          6           0        5.218411    0.122521    0.941240
     21          6           0        4.013474   -0.807309    1.026239
     22          1           0        4.643318   -2.097634   -0.608486
     23          6           0        4.372137   -2.172439    0.441590
     24          1           0        3.558956   -2.886040    0.530961
     25          8           0        3.563203    1.947731   -0.398237
     26          6           0        2.770056   -0.175464    0.380200
     27          1           0        6.061706   -0.334446    1.448958
     28          7           0        1.674724   -1.035697   -0.052297
     29          6           0        2.536312    1.187072   -0.182424
     30          8           0        1.393733    1.578271   -0.370934
     31          1           0        3.275536    2.836746   -0.625828
     32          1           0        5.218670   -2.585796    0.980357
     33         17           0       -0.404820   -0.357638   -2.523320
     34          1           0       -3.786548   -2.111489    0.568283
     35          1           0       -2.794056   -0.454795    2.134619
     36          8           0       -3.458399    1.826775    1.058186
     37          1           0       -3.259440    2.739056    0.827712
     38          1           0        2.339781    0.304719    1.291660
     39          1           0        1.775534   -1.332938   -1.014882
     40          1           0        1.672073   -1.876218    0.503292
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6536664      0.1657821      0.1633994
 Leave Link  202 at Thu Jul 29 15:05:24 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2154.4962060255 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2751
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       5.78%
 GePol: Cavity surface area                          =    366.266 Ang**2
 GePol: Cavity volume                                =    398.884 Ang**3
 Leave Link  301 at Thu Jul 29 15:05:24 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.85D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   589   589   589   590   590 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 15:05:25 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 15:05:25 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.866577    0.499012    0.005488    0.000157 Ang=  59.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.71586030723    
 Leave Link  401 at Thu Jul 29 15:05:31 2021, MaxMem=  4294967296 cpu:        86.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22704003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2743.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.05D-15 for   2453    306.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2743.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.89D-10 for   2724   2361.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.55D-15 for   1007.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.65D-15 for   1651    138.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    988.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.82D-16 for   2745   2634.
 E= -2904.75406420269    
 DIIS: error= 9.60D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.75406420269     IErMin= 1 ErrMin= 9.60D-03
 ErrMax= 9.60D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-01 BMatP= 7.49D-01
 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.60D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.441 Goal=   None    Shift=    0.000
 Gap=     0.442 Goal=   None    Shift=    0.000
 GapD=    0.441 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.08D-02 MaxDP=2.99D+00              OVMax= 9.31D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.08D-02    CP:  1.04D+00
 E= -2905.04627904121     Delta-E=       -0.292214838517 Rises=F Damp=F
 DIIS: error= 2.32D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.04627904121     IErMin= 2 ErrMin= 2.32D-03
 ErrMax= 2.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 7.49D-01
 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.994D-01 0.110D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.20D-03 MaxDP=2.85D-01 DE=-2.92D-01 OVMax= 2.33D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-03    CP:  1.02D+00  9.91D-01
 E= -2905.05494739910     Delta-E=       -0.008668357895 Rises=F Damp=F
 DIIS: error= 1.15D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.05494739910     IErMin= 3 ErrMin= 1.15D-03
 ErrMax= 1.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 2.25D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02
 Coeff-Com: -0.646D-01 0.496D+00 0.568D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.638D-01 0.491D+00 0.573D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.78D-04 MaxDP=1.32D-01 DE=-8.67D-03 OVMax= 9.47D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.29D-04    CP:  1.02D+00  1.02D+00  8.01D-01
 E= -2905.05705965842     Delta-E=       -0.002112259318 Rises=F Damp=F
 DIIS: error= 4.52D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.05705965842     IErMin= 4 ErrMin= 4.52D-04
 ErrMax= 4.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.12D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.52D-03
 Coeff-Com: -0.110D-01 0.405D-01 0.222D+00 0.748D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.109D-01 0.403D-01 0.221D+00 0.750D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.73D-05 MaxDP=1.71D-02 DE=-2.11D-03 OVMax= 4.05D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.37D-05    CP:  1.02D+00  1.02D+00  8.17D-01  1.07D+00
 E= -2905.05721196180     Delta-E=       -0.000152303386 Rises=F Damp=F
 DIIS: error= 2.89D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.05721196180     IErMin= 5 ErrMin= 2.89D-04
 ErrMax= 2.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-04 BMatP= 1.01D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03
 Coeff-Com:  0.239D-02-0.433D-01 0.487D-01 0.419D+00 0.573D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.239D-02-0.432D-01 0.485D-01 0.418D+00 0.575D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.69D-05 MaxDP=1.11D-02 DE=-1.52D-04 OVMax= 1.75D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.03D-05    CP:  1.02D+00  1.02D+00  8.41D-01  1.06D+00  9.26D-01
 E= -2905.05726333413     Delta-E=       -0.000051372324 Rises=F Damp=F
 DIIS: error= 2.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.05726333413     IErMin= 6 ErrMin= 2.51D-04
 ErrMax= 2.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.86D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
 Coeff-Com:  0.165D-02-0.217D-01 0.965D-02 0.140D+00 0.262D+00 0.608D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.164D-02-0.217D-01 0.963D-02 0.140D+00 0.262D+00 0.609D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=2.70D-03 DE=-5.14D-05 OVMax= 1.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.02D+00  1.02D+00  8.47D-01  1.07D+00  9.16D-01
                    CP:  1.06D+00
 E= -2905.05727680825     Delta-E=       -0.000013474118 Rises=F Damp=F
 DIIS: error= 2.45D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.05727680825     IErMin= 7 ErrMin= 2.45D-04
 ErrMax= 2.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 2.64D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03
 Coeff-Com:  0.115D-03 0.257D-02-0.110D-01-0.659D-01-0.593D-01 0.273D+00
 Coeff-Com:  0.860D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.114D-03 0.257D-02-0.110D-01-0.657D-01-0.592D-01 0.273D+00
 Coeff:      0.861D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.55D-03 DE=-1.35D-05 OVMax= 2.34D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.33D-06    CP:  1.02D+00  1.02D+00  8.49D-01  1.07D+00  9.66D-01
                    CP:  1.17D+00  1.49D+00
 E= -2905.05729404191     Delta-E=       -0.000017233666 Rises=F Damp=F
 DIIS: error= 2.16D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.05729404191     IErMin= 8 ErrMin= 2.16D-04
 ErrMax= 2.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-06 BMatP= 1.30D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03
 Coeff-Com: -0.906D-03 0.128D-01-0.722D-02-0.852D-01-0.160D+00-0.301D+00
 Coeff-Com:  0.485D-02 0.154D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.904D-03 0.127D-01-0.720D-02-0.850D-01-0.159D+00-0.301D+00
 Coeff:      0.484D-02 0.154D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.46D-03 DE=-1.72D-05 OVMax= 4.25D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.98D-06    CP:  1.02D+00  1.02D+00  8.50D-01  1.08D+00  9.89D-01
                    CP:  1.30D+00  1.96D+00  2.14D+00
 E= -2905.05732010171     Delta-E=       -0.000026059794 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.05732010171     IErMin= 9 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-06 BMatP= 8.58D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com: -0.611D-03 0.310D-02 0.107D-01 0.450D-01 0.543D-02-0.518D+00
 Coeff-Com: -0.113D+01 0.756D+00 0.183D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.610D-03 0.310D-02 0.107D-01 0.450D-01 0.542D-02-0.517D+00
 Coeff:     -0.113D+01 0.755D+00 0.183D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=3.90D-03 DE=-2.61D-05 OVMax= 8.19D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  1.02D+00  1.02D+00  8.52D-01  1.09D+00  1.00D+00
                    CP:  1.41D+00  2.86D+00  3.00D+00  2.58D+00
 E= -2905.05735319996     Delta-E=       -0.000033098258 Rises=F Damp=F
 DIIS: error= 7.56D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.05735319996     IErMin=10 ErrMin= 7.56D-05
 ErrMax= 7.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 5.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-03-0.642D-02 0.829D-02 0.646D-01 0.103D+00-0.565D-01
 Coeff-Com: -0.359D+00-0.665D+00 0.699D+00 0.121D+01
 Coeff:      0.295D-03-0.642D-02 0.829D-02 0.646D-01 0.103D+00-0.565D-01
 Coeff:     -0.359D+00-0.665D+00 0.699D+00 0.121D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.04D-05 MaxDP=2.90D-03 DE=-3.31D-05 OVMax= 5.53D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.83D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2905.05736219730     Delta-E=       -0.000008997340 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.05736219730     IErMin=11 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 1.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-03-0.285D-02 0.114D-02 0.147D-01 0.334D-01 0.588D-01
 Coeff-Com:  0.721D-01-0.337D+00-0.795D-01 0.396D+00 0.844D+00
 Coeff:      0.217D-03-0.285D-02 0.114D-02 0.147D-01 0.334D-01 0.588D-01
 Coeff:      0.721D-01-0.337D+00-0.795D-01 0.396D+00 0.844D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=5.88D-04 DE=-9.00D-06 OVMax= 1.07D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.87D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.16D+00
 E= -2905.05736268084     Delta-E=       -0.000000483537 Rises=F Damp=F
 DIIS: error= 9.39D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.05736268084     IErMin=12 ErrMin= 9.39D-06
 ErrMax= 9.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-04 0.867D-03-0.126D-02-0.105D-01-0.138D-01 0.134D-01
 Coeff-Com:  0.874D-01 0.736D-01-0.146D+00-0.182D+00 0.159D+00 0.102D+01
 Coeff:     -0.342D-04 0.867D-03-0.126D-02-0.105D-01-0.138D-01 0.134D-01
 Coeff:      0.874D-01 0.736D-01-0.146D+00-0.182D+00 0.159D+00 0.102D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=2.94D-04 DE=-4.84D-07 OVMax= 3.52D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.24D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.91D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.25D+00  1.17D+00
 E= -2905.05736276025     Delta-E=       -0.000000079410 Rises=F Damp=F
 DIIS: error= 7.66D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.05736276025     IErMin=13 ErrMin= 7.66D-06
 ErrMax= 7.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-04 0.499D-03-0.344D-03-0.394D-02-0.557D-02-0.882D-02
 Coeff-Com:  0.930D-02 0.545D-01-0.133D-01-0.952D-01-0.627D-01 0.334D+00
 Coeff-Com:  0.791D+00
 Coeff:     -0.307D-04 0.499D-03-0.344D-03-0.394D-02-0.557D-02-0.882D-02
 Coeff:      0.930D-02 0.545D-01-0.133D-01-0.952D-01-0.627D-01 0.334D+00
 Coeff:      0.791D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.64D-07 MaxDP=9.26D-05 DE=-7.94D-08 OVMax= 1.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.59D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.92D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.28D+00  1.13D+00  1.09D+00
 E= -2905.05736278770     Delta-E=       -0.000000027449 Rises=F Damp=F
 DIIS: error= 7.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.05736278770     IErMin=14 ErrMin= 7.21D-06
 ErrMax= 7.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-06-0.968D-04 0.256D-03 0.176D-02 0.232D-02-0.549D-02
 Coeff-Com: -0.218D-01-0.565D-02 0.377D-01 0.212D-01-0.634D-01-0.190D+00
 Coeff-Com:  0.222D+00 0.100D+01
 Coeff:      0.300D-06-0.968D-04 0.256D-03 0.176D-02 0.232D-02-0.549D-02
 Coeff:     -0.218D-01-0.565D-02 0.377D-01 0.212D-01-0.634D-01-0.190D+00
 Coeff:      0.222D+00 0.100D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.57D-07 MaxDP=6.11D-05 DE=-2.74D-08 OVMax= 9.84D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.93D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.08D+00
                    CP:  1.30D+00  1.14D+00  1.22D+00  1.49D+00
 E= -2905.05736281645     Delta-E=       -0.000000028751 Rises=F Damp=F
 DIIS: error= 6.35D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.05736281645     IErMin=15 ErrMin= 6.35D-06
 ErrMax= 6.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-04-0.398D-03 0.276D-03 0.328D-02 0.401D-02 0.813D-02
 Coeff-Com: -0.114D-01-0.421D-01 0.149D-01 0.776D-01 0.405D-01-0.335D+00
 Coeff-Com: -0.668D+00 0.265D+00 0.164D+01
 Coeff:      0.240D-04-0.398D-03 0.276D-03 0.328D-02 0.401D-02 0.813D-02
 Coeff:     -0.114D-01-0.421D-01 0.149D-01 0.776D-01 0.405D-01-0.335D+00
 Coeff:     -0.668D+00 0.265D+00 0.164D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.30D-07 MaxDP=8.32D-05 DE=-2.88D-08 OVMax= 1.79D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.65D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.94D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.31D+00  1.17D+00  1.39D+00  2.26D+00  2.51D+00
 E= -2905.05736286338     Delta-E=       -0.000000046928 Rises=F Damp=F
 DIIS: error= 4.68D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.05736286338     IErMin=16 ErrMin= 4.68D-06
 ErrMax= 4.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-06 0.604D-04-0.187D-03-0.131D-02-0.194D-02 0.688D-02
 Coeff-Com:  0.229D-01-0.479D-02-0.337D-01-0.420D-02 0.612D-01 0.538D-01
 Coeff-Com: -0.385D+00-0.909D+00 0.484D+00 0.171D+01
 Coeff:      0.658D-06 0.604D-04-0.187D-03-0.131D-02-0.194D-02 0.688D-02
 Coeff:      0.229D-01-0.479D-02-0.337D-01-0.420D-02 0.612D-01 0.538D-01
 Coeff:     -0.385D+00-0.909D+00 0.484D+00 0.171D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.31D-04 DE=-4.69D-08 OVMax= 2.52D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.04D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.95D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.33D+00  1.18D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00
 E= -2905.05736290750     Delta-E=       -0.000000044125 Rises=F Damp=F
 DIIS: error= 2.31D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.05736290750     IErMin=17 ErrMin= 2.31D-06
 ErrMax= 2.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 6.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.803D-05 0.164D-03-0.177D-03-0.162D-02-0.200D-02-0.591D-03
 Coeff-Com:  0.102D-01 0.137D-01-0.157D-01-0.301D-01 0.638D-02 0.181D+00
 Coeff-Com:  0.214D+00-0.416D+00-0.723D+00 0.553D+00 0.121D+01
 Coeff:     -0.803D-05 0.164D-03-0.177D-03-0.162D-02-0.200D-02-0.591D-03
 Coeff:      0.102D-01 0.137D-01-0.157D-01-0.301D-01 0.638D-02 0.181D+00
 Coeff:      0.214D+00-0.416D+00-0.723D+00 0.553D+00 0.121D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.15D-07 MaxDP=8.95D-05 DE=-4.41D-08 OVMax= 1.53D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.95D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.35D+00  1.16D+00  1.86D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00
 E= -2905.05736292097     Delta-E=       -0.000000013461 Rises=F Damp=F
 DIIS: error= 8.79D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.05736292097     IErMin=18 ErrMin= 8.79D-07
 ErrMax= 8.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-10 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-05 0.111D-04-0.945D-05 0.592D-04-0.780D-04-0.223D-03
 Coeff-Com: -0.577D-02 0.489D-02 0.385D-02-0.464D-02-0.126D-01 0.432D-01
 Coeff-Com:  0.177D+00 0.168D+00-0.360D+00-0.403D+00 0.321D+00 0.107D+01
 Coeff:     -0.110D-05 0.111D-04-0.945D-05 0.592D-04-0.780D-04-0.223D-03
 Coeff:     -0.577D-02 0.489D-02 0.385D-02-0.464D-02-0.126D-01 0.432D-01
 Coeff:      0.177D+00 0.168D+00-0.360D+00-0.403D+00 0.321D+00 0.107D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=3.65D-05 DE=-1.35D-08 OVMax= 5.75D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.95D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.35D+00  1.18D+00  1.88D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.24D+00  1.39D+00
 E= -2905.05736292348     Delta-E=       -0.000000002511 Rises=F Damp=F
 DIIS: error= 4.72D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.05736292348     IErMin=19 ErrMin= 4.72D-07
 ErrMax= 4.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 8.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-06-0.223D-04 0.230D-04 0.249D-03 0.196D-03 0.355D-03
 Coeff-Com: -0.236D-02-0.154D-02 0.287D-02 0.471D-02-0.328D-02-0.360D-01
 Coeff-Com: -0.277D-01 0.110D+00 0.142D+00-0.182D+00-0.267D+00 0.141D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.986D-06-0.223D-04 0.230D-04 0.249D-03 0.196D-03 0.355D-03
 Coeff:     -0.236D-02-0.154D-02 0.287D-02 0.471D-02-0.328D-02-0.360D-01
 Coeff:     -0.277D-01 0.110D+00 0.142D+00-0.182D+00-0.267D+00 0.141D+00
 Coeff:      0.112D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.73D-05 DE=-2.51D-09 OVMax= 2.38D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  1.02D+00  1.02D+00  8.56D-01  1.09D+00  9.95D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.12D+00
                    CP:  1.35D+00  1.17D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.37D+00  1.60D+00  1.22D+00
 E= -2905.05736292401     Delta-E=       -0.000000000530 Rises=F Damp=F
 DIIS: error= 4.10D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.05736292401     IErMin=20 ErrMin= 4.10D-07
 ErrMax= 4.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-06-0.170D-04 0.242D-04 0.129D-03 0.249D-03-0.206D-03
 Coeff-Com:  0.790D-03-0.270D-02 0.974D-03 0.347D-02 0.224D-02-0.262D-01
 Coeff-Com: -0.586D-01-0.138D-01 0.134D+00 0.600D-01-0.135D+00-0.230D+00
 Coeff-Com:  0.225D+00 0.104D+01
 Coeff:      0.908D-06-0.170D-04 0.242D-04 0.129D-03 0.249D-03-0.206D-03
 Coeff:      0.790D-03-0.270D-02 0.974D-03 0.347D-02 0.224D-02-0.262D-01
 Coeff:     -0.586D-01-0.138D-01 0.134D+00 0.600D-01-0.135D+00-0.230D+00
 Coeff:      0.225D+00 0.104D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.02D-08 MaxDP=1.15D-05 DE=-5.30D-10 OVMax= 1.58D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.05736292414     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.05736292414     IErMin=20 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.184D-04-0.162D-03-0.129D-03-0.413D-04 0.161D-02
 Coeff-Com:  0.890D-03-0.221D-02-0.336D-02 0.378D-02 0.273D-01 0.134D-01
 Coeff-Com: -0.661D-01-0.987D-01 0.112D+00 0.180D+00-0.628D-01-0.746D+00
 Coeff-Com: -0.310D+00 0.195D+01
 Coeff:      0.103D-04-0.184D-04-0.162D-03-0.129D-03-0.413D-04 0.161D-02
 Coeff:      0.890D-03-0.221D-02-0.336D-02 0.378D-02 0.273D-01 0.134D-01
 Coeff:     -0.661D-01-0.987D-01 0.112D+00 0.180D+00-0.628D-01-0.746D+00
 Coeff:     -0.310D+00 0.195D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=1.71D-05 DE=-1.36D-10 OVMax= 2.81D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00
 E= -2905.05736292459     Delta-E=       -0.000000000445 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.05736292459     IErMin=20 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 8.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.164D-05-0.698D-04 0.461D-03-0.862D-03 0.764D-03
 Coeff-Com: -0.437D-03-0.778D-03 0.362D-03 0.141D-01 0.279D-01 0.134D-01
 Coeff-Com: -0.709D-01-0.407D-01 0.659D-01 0.142D+00-0.836D-01-0.745D+00
 Coeff-Com: -0.136D+00 0.181D+01
 Coeff:     -0.106D-04 0.164D-05-0.698D-04 0.461D-03-0.862D-03 0.764D-03
 Coeff:     -0.437D-03-0.778D-03 0.362D-03 0.141D-01 0.279D-01 0.134D-01
 Coeff:     -0.709D-01-0.407D-01 0.659D-01 0.142D+00-0.836D-01-0.745D+00
 Coeff:     -0.136D+00 0.181D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.08D-05 DE=-4.45D-10 OVMax= 3.33D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.00D+00  1.80D+00
 E= -2905.05736292490     Delta-E=       -0.000000000313 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.05736292490     IErMin=20 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 5.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.202D-04-0.343D-04 0.140D-03-0.311D-03-0.271D-03 0.465D-03
 Coeff-Com:  0.133D-02-0.175D-02-0.146D-01-0.100D-01 0.276D-01 0.609D-01
 Coeff-Com: -0.476D-01-0.105D+00 0.160D-01 0.448D+00 0.223D+00-0.125D+01
 Coeff-Com:  0.628D-01 0.159D+01
 Coeff:      0.202D-04-0.343D-04 0.140D-03-0.311D-03-0.271D-03 0.465D-03
 Coeff:      0.133D-02-0.175D-02-0.146D-01-0.100D-01 0.276D-01 0.609D-01
 Coeff:     -0.476D-01-0.105D+00 0.160D-01 0.448D+00 0.223D+00-0.125D+01
 Coeff:      0.628D-01 0.159D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.66D-08 MaxDP=6.87D-06 DE=-3.13D-10 OVMax= 2.66D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  2.31D+00  1.56D+00
 E= -2905.05736292503     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 6.73D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.05736292503     IErMin=20 ErrMin= 6.73D-08
 ErrMax= 6.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-12 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.111D-03 0.366D-03-0.416D-03 0.218D-03 0.742D-03
 Coeff-Com: -0.706D-03-0.118D-01-0.173D-01 0.386D-02 0.572D-01 0.197D-03
 Coeff-Com: -0.731D-01-0.571D-01 0.217D+00 0.418D+00-0.437D+00-0.787D+00
 Coeff-Com:  0.623D+00 0.106D+01
 Coeff:      0.115D-04-0.111D-03 0.366D-03-0.416D-03 0.218D-03 0.742D-03
 Coeff:     -0.706D-03-0.118D-01-0.173D-01 0.386D-02 0.572D-01 0.197D-03
 Coeff:     -0.731D-01-0.571D-01 0.217D+00 0.418D+00-0.437D+00-0.787D+00
 Coeff:      0.623D+00 0.106D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=4.59D-06 DE=-1.26D-10 OVMax= 1.45D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  2.60D+00  1.97D+00  1.33D+00
 E= -2905.05736292517     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 1.96D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.05736292517     IErMin=20 ErrMin= 1.96D-08
 ErrMax= 1.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 7.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-04 0.150D-03 0.224D-04-0.671D-04-0.186D-03 0.560D-03
 Coeff-Com:  0.112D-02-0.376D-02-0.763D-02 0.667D-03 0.140D-01 0.917D-02
 Coeff-Com: -0.156D-01-0.701D-01 0.146D-01 0.253D+00-0.172D+00-0.315D+00
 Coeff-Com:  0.180D+00 0.111D+01
 Coeff:     -0.944D-04 0.150D-03 0.224D-04-0.671D-04-0.186D-03 0.560D-03
 Coeff:      0.112D-02-0.376D-02-0.763D-02 0.667D-03 0.140D-01 0.917D-02
 Coeff:     -0.156D-01-0.701D-01 0.146D-01 0.253D+00-0.172D+00-0.315D+00
 Coeff:      0.180D+00 0.111D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=5.29D-06 DE=-1.45D-10 OVMax= 5.07D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  2.78D+00  2.07D+00  1.30D+00  1.53D+00
 E= -2905.05736292502     Delta-E=        0.000000000149 Rises=F Damp=F
 DIIS: error= 7.48D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.05736292517     IErMin=20 ErrMin= 7.48D-09
 ErrMax= 7.48D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-04 0.634D-04-0.577D-04-0.216D-03 0.322D-03 0.295D-02
 Coeff-Com:  0.276D-02-0.355D-02-0.126D-01 0.528D-02 0.190D-01 0.451D-02
 Coeff-Com: -0.723D-01-0.712D-01 0.185D+00 0.760D-01-0.234D+00-0.124D+00
 Coeff-Com:  0.377D+00 0.845D+00
 Coeff:     -0.179D-04 0.634D-04-0.577D-04-0.216D-03 0.322D-03 0.295D-02
 Coeff:      0.276D-02-0.355D-02-0.126D-01 0.528D-02 0.190D-01 0.451D-02
 Coeff:     -0.723D-01-0.712D-01 0.185D+00 0.760D-01-0.234D+00-0.124D+00
 Coeff:      0.377D+00 0.845D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.97D-09 MaxDP=1.95D-06 DE= 1.49D-10 OVMax= 1.18D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.11D-09    CP:  1.00D+00  2.82D+00  2.08D+00  1.34D+00  1.62D+00
                    CP:  1.27D+00
 E= -2905.05736292507     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.73D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.05736292517     IErMin=20 ErrMin= 2.73D-09
 ErrMax= 2.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 3.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-04-0.177D-04-0.217D-04-0.630D-04 0.258D-04 0.574D-03
 Coeff-Com: -0.211D-03-0.637D-03 0.534D-03-0.111D-03-0.151D-02 0.506D-02
 Coeff-Com:  0.628D-02-0.282D-01 0.164D-01 0.395D-01-0.298D-01-0.155D+00
 Coeff-Com:  0.545D-01 0.109D+01
 Coeff:      0.253D-04-0.177D-04-0.217D-04-0.630D-04 0.258D-04 0.574D-03
 Coeff:     -0.211D-03-0.637D-03 0.534D-03-0.111D-03-0.151D-02 0.506D-02
 Coeff:      0.628D-02-0.282D-01 0.164D-01 0.395D-01-0.298D-01-0.155D+00
 Coeff:      0.545D-01 0.109D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.38D-09 MaxDP=6.86D-07 DE=-4.91D-11 OVMax= 1.03D-07

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.05736293     A.U. after   27 cycles
            NFock= 27  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900747832540D+03 PE=-1.118309101518D+04 EE= 3.222789613687D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Thu Jul 29 15:18:26 2021, MaxMem=  4294967296 cpu:     12352.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89908572D+02


 **** Warning!!: The largest beta MO coefficient is  0.89857792D+02

 Leave Link  801 at Thu Jul 29 15:18:26 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 15:18:28 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 15:18:28 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 15:32:48 2021, MaxMem=  4294967296 cpu:     13736.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.48D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 5.70D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.81D-01 8.12D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.16D-03 4.54D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.55D-05 5.64D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.19D-07 4.04D-05.
    111 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-09 3.43D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.79D-11 4.85D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.56D-13 2.21D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.25D-15 4.62D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.38D-15 2.79D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 1.67D-15 2.39D-09.
      3 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.46D-14 5.51D-09.
      3 vectors produced by pass 13 Test12= 8.78D-14 1.00D-09 XBig12= 2.27D-15 2.62D-09.
      3 vectors produced by pass 14 Test12= 8.78D-14 1.00D-09 XBig12= 5.21D-15 4.12D-09.
      3 vectors produced by pass 15 Test12= 8.78D-14 1.00D-09 XBig12= 1.44D-14 5.84D-09.
      2 vectors produced by pass 16 Test12= 8.78D-14 1.00D-09 XBig12= 1.75D-15 2.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   895 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.58 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 16:54:12 2021, MaxMem=  4294967296 cpu:     78120.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Thu Jul 29 16:54:31 2021, MaxMem=  4294967296 cpu:       291.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 16:54:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 17:04:08 2021, MaxMem=  4294967296 cpu:      9238.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.90000037D-01-6.06963419D-01 5.06731662D+00
 Polarizability= 2.45025813D+02 2.23551517D-01 2.09718345D+02
                -1.75201484D+00-2.45191868D+00 1.97999837D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000192973   -0.000484488   -0.000026985
      2        6           0.000082037    0.000148117   -0.000095173
      3        6           0.000107988   -0.000031017   -0.000076784
      4        1          -0.000087244   -0.000124767    0.000044959
      5        1          -0.000022802   -0.000038057   -0.000041637
      6        1          -0.000024970   -0.000032552    0.000048028
      7        6          -0.000733071   -0.000461036   -0.000173026
      8        1          -0.000181843    0.000034979    0.000089125
      9        1           0.000042282    0.000031290    0.000008654
     10        1          -0.000123318   -0.000031666    0.000090983
     11        6           0.000379472    0.000052675    0.000335241
     12        8           0.000275661    0.000749229    0.000886050
     13        7           0.000114390   -0.000144246    0.000595694
     14        1          -0.000085403   -0.000147371   -0.000345194
     15        1          -0.000450301   -0.000377274    0.000090564
     16       29          -0.000908739    0.003276989   -0.002228205
     17        1           0.000331169   -0.005212944    0.001351643
     18        1           0.000340616   -0.000887192   -0.000446268
     19        1           0.000636523   -0.000517404   -0.000707200
     20        6           0.002914220   -0.005287967    0.001664287
     21        6           0.018692412    0.023183427   -0.012326246
     22        1           0.000000925   -0.000312216    0.000263034
     23        6          -0.001633308    0.002385276   -0.000270050
     24        1           0.000798397   -0.000028706   -0.000662924
     25        8          -0.001742823   -0.001722674    0.004177540
     26        6          -0.034761182   -0.034205646    0.042149899
     27        1          -0.000188678   -0.000200557   -0.000068849
     28        7          -0.000078011    0.006275451   -0.006438184
     29        6           0.017055224    0.029797527   -0.013815239
     30        8          -0.001044710   -0.001076948   -0.002978796
     31        1          -0.000071380    0.000080214   -0.000232624
     32        1          -0.000180481    0.000353757    0.000717446
     33       17           0.000517972    0.000332552   -0.000140203
     34        1          -0.000015393   -0.000020988   -0.000038154
     35        1          -0.000065081    0.000194290   -0.000543088
     36        8          -0.000073521    0.000158679    0.000120909
     37        1          -0.000096395   -0.000215644   -0.000156475
     38        1           0.001295873   -0.013455047   -0.012194091
     39        1           0.003892618   -0.001550996   -0.000275175
     40        1          -0.004716149   -0.000487049    0.001646516
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.042149899 RMS     0.007721920
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 17:04:08 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.011648417 RMS     0.002466075
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24661D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.81D-02 DEPred=-5.11D-02 R= 9.41D-01
 TightC=F SS=  1.41D+00  RLast= 1.60D+00 DXNew= 8.4853D-01 4.8110D+00
 Trust test= 9.41D-01 RLast= 1.60D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00412   0.00056   0.00152   0.00194   0.00229
     Eigenvalues ---    0.00241   0.00258   0.00313   0.00379   0.00438
     Eigenvalues ---    0.00580   0.00592   0.00844   0.01161   0.01287
     Eigenvalues ---    0.01656   0.01729   0.01793   0.02040   0.02136
     Eigenvalues ---    0.02808   0.03324   0.03476   0.03591   0.03815
     Eigenvalues ---    0.03874   0.03950   0.04238   0.04332   0.04437
     Eigenvalues ---    0.04626   0.04700   0.04769   0.04775   0.04783
     Eigenvalues ---    0.04830   0.04878   0.04898   0.04925   0.04993
     Eigenvalues ---    0.05013   0.05017   0.05189   0.05558   0.05642
     Eigenvalues ---    0.05781   0.05883   0.06548   0.06733   0.08030
     Eigenvalues ---    0.08335   0.09149   0.09457   0.12523   0.12694
     Eigenvalues ---    0.12766   0.13065   0.13147   0.13718   0.14001
     Eigenvalues ---    0.14266   0.14805   0.15287   0.15464   0.15760
     Eigenvalues ---    0.15926   0.16088   0.16545   0.17064   0.18819
     Eigenvalues ---    0.19395   0.19817   0.19963   0.21292   0.21324
     Eigenvalues ---    0.23803   0.24813   0.25813   0.27600   0.28905
     Eigenvalues ---    0.29188   0.30389   0.30592   0.31389   0.31970
     Eigenvalues ---    0.32460   0.34086   0.34737   0.34919   0.35043
     Eigenvalues ---    0.35173   0.35235   0.35287   0.35442   0.35484
     Eigenvalues ---    0.35624   0.35636   0.36086   0.36159   0.36212
     Eigenvalues ---    0.36310   0.36855   0.37026   0.45955   0.47066
     Eigenvalues ---    0.47750   0.47803   0.48910   0.49774   0.50422
     Eigenvalues ---    0.54920   0.55052   0.77137   0.81210
 Eigenvalue     1 is  -4.12D-03 should be greater than     0.000000 Eigenvector:
                         D100      D101      D102      D103       D97
   1                    0.35060   0.33509   0.33455   0.31921   0.31475
                         D104      D105       D98       D99       D87
   1                    0.30371   0.30317   0.29925   0.29871  -0.08701
 RFO step:  Lambda=-1.86232431D-02 EMin=-4.11828591D-03
 Quartic linear search produced a step of  0.60330.
 Iteration  1 RMS(Cart)=  0.10865474 RMS(Int)=  0.04879215
 Iteration  2 RMS(Cart)=  0.08946450 RMS(Int)=  0.01805341
 Iteration  3 RMS(Cart)=  0.03891791 RMS(Int)=  0.01126380
 Iteration  4 RMS(Cart)=  0.00299896 RMS(Int)=  0.01123811
 Iteration  5 RMS(Cart)=  0.00009128 RMS(Int)=  0.01123809
 Iteration  6 RMS(Cart)=  0.00000551 RMS(Int)=  0.01123809
 Iteration  7 RMS(Cart)=  0.00000023 RMS(Int)=  0.01123809
 ITry= 1 IFail=0 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92060   0.00070   0.00042   0.00022   0.00064   2.92124
    R2        2.84924   0.00093  -0.00052   0.00255  -0.00209   2.84716
    R3        2.79280   0.00023  -0.00032   0.00073  -0.00132   2.79149
    R4        2.05156  -0.00035   0.00012  -0.00085  -0.00074   2.05082
    R5        2.87982   0.00007   0.00018   0.00096   0.00114   2.88096
    R6        2.88337  -0.00043   0.00014  -0.00136  -0.00123   2.88214
    R7        2.05564   0.00005   0.00008  -0.00001   0.00008   2.05572
    R8        2.05169   0.00013  -0.00021   0.00058   0.00038   2.05207
    R9        2.05059   0.00004  -0.00011   0.00018   0.00007   2.05066
   R10        2.04736   0.00002  -0.00002   0.00012   0.00010   2.04746
   R11        2.05067  -0.00018  -0.00107   0.00179   0.00072   2.05139
   R12        2.05501   0.00001   0.00026  -0.00022   0.00005   2.05506
   R13        2.04986   0.00003   0.00020  -0.00021  -0.00001   2.04985
   R14        2.29895   0.00086   0.00073   0.00019  -0.00089   2.29806
   R15        2.44961   0.00010  -0.00062   0.00053  -0.00009   2.44952
   R16        3.79096   0.00069  -0.00632   0.00588   0.00212   3.79307
   R17        1.90382   0.00017  -0.00015   0.00058   0.00043   1.90425
   R18        1.90724  -0.00015  -0.00016   0.00005  -0.00011   1.90714
   R19        3.87835   0.00104  -0.00654   0.01560   0.01190   3.89025
   R20        3.88161  -0.00027  -0.00131   0.00715  -0.00369   3.87793
   R21        3.86646   0.00091   0.00234   0.05066   0.03842   3.90488
   R22        4.63736   0.00029   0.02964  -0.04885  -0.01922   4.61815
   R23        2.03438   0.00505   0.00591   0.01086   0.01677   2.05115
   R24        2.04820  -0.00043  -0.00344   0.01057   0.00713   2.05533
   R25        2.04852  -0.00015   0.00044  -0.00642  -0.00598   2.04254
   R26        2.88063   0.00162   0.00744  -0.00899  -0.00155   2.87907
   R27        2.05080   0.00000   0.00002  -0.00038  -0.00036   2.05044
   R28        2.88704  -0.00023   0.00214  -0.00497  -0.00283   2.88421
   R29        2.90470   0.01165  -0.07272   0.05705  -0.01567   2.88903
   R30        2.05433  -0.00036  -0.00022   0.00110   0.00088   2.05521
   R31        2.05144  -0.00023  -0.00031  -0.00073  -0.00103   2.05041
   R32        2.05081  -0.00049  -0.00200   0.00157  -0.00043   2.05038
   R33        2.44913  -0.00016  -0.00791  -0.00548  -0.01339   2.43574
   R34        1.81738  -0.00011   0.00031   0.00037   0.00068   1.81806
   R35        2.75590   0.00625  -0.06739   0.06095   0.01113   2.76702
   R36        2.82050   0.00810   0.01045   0.02603   0.04951   2.87001
   R37        2.10980  -0.00123  -0.00178  -0.05751  -0.05930   2.05050
   R38        1.91328  -0.00054  -0.00071  -0.00145  -0.00215   1.91113
   R39        1.90400  -0.00032  -0.00134   0.00345   0.00210   1.90610
   R40        2.30984   0.00131  -0.00832  -0.00253  -0.00744   2.30241
   R41        1.81744  -0.00027   0.00042  -0.00121  -0.00080   1.81664
    A1        1.99127   0.00050  -0.00132   0.00630   0.00575   1.99702
    A2        1.95759   0.00112  -0.00202   0.00685   0.00601   1.96360
    A3        1.89386  -0.00097  -0.00035  -0.00749  -0.00835   1.88551
    A4        1.87509  -0.00080  -0.00106   0.00087  -0.00242   1.87266
    A5        1.84413   0.00034   0.00168  -0.00137   0.00083   1.84495
    A6        1.89678  -0.00026   0.00360  -0.00620  -0.00243   1.89436
    A7        1.97160  -0.00063  -0.00096  -0.00154  -0.00251   1.96909
    A8        1.96149   0.00135   0.00103   0.00574   0.00678   1.96826
    A9        1.80939  -0.00022  -0.00019  -0.00161  -0.00181   1.80758
   A10        1.94898  -0.00062  -0.00034  -0.00115  -0.00149   1.94749
   A11        1.86941   0.00023   0.00075  -0.00236  -0.00161   1.86779
   A12        1.89357  -0.00010  -0.00026   0.00055   0.00029   1.89386
   A13        1.94388   0.00010   0.00129  -0.00015   0.00114   1.94501
   A14        1.90434  -0.00003  -0.00052   0.00029  -0.00023   1.90411
   A15        1.95353   0.00005  -0.00037   0.00090   0.00052   1.95406
   A16        1.88424  -0.00006   0.00015  -0.00123  -0.00108   1.88316
   A17        1.89170  -0.00007  -0.00030  -0.00025  -0.00055   1.89115
   A18        1.88397   0.00000  -0.00027   0.00038   0.00011   1.88407
   A19        1.96949   0.00016   0.00112  -0.00200  -0.00088   1.96860
   A20        1.93891   0.00001  -0.00063   0.00202   0.00138   1.94029
   A21        1.91355  -0.00012  -0.00142   0.00089  -0.00054   1.91301
   A22        1.88224  -0.00008   0.00016  -0.00041  -0.00025   1.88198
   A23        1.88064   0.00003   0.00108  -0.00039   0.00069   1.88132
   A24        1.87572   0.00000  -0.00028  -0.00011  -0.00039   1.87533
   A25        2.13869   0.00047  -0.00043   0.00302   0.00025   2.13894
   A26        2.01301  -0.00047   0.00188  -0.00440  -0.00133   2.01168
   A27        2.13127   0.00000  -0.00146   0.00132   0.00103   2.13230
   A28        2.02711  -0.00014   0.00013  -0.00034   0.00497   2.03208
   A29        1.91201  -0.00052   0.00241  -0.00753  -0.00688   1.90513
   A30        1.92781  -0.00020  -0.00125   0.00213   0.00019   1.92800
   A31        1.97092   0.00075   0.00057  -0.00139   0.00314   1.97406
   A32        1.85581  -0.00001   0.00091  -0.00394  -0.00235   1.85346
   A33        1.95491  -0.00032  -0.00536   0.00348  -0.00321   1.95169
   A34        1.83776   0.00028   0.00269   0.00775   0.00938   1.84714
   A35        1.41218  -0.00027   0.00168  -0.00118  -0.00607   1.40611
   A36        2.86927  -0.00083   0.02731  -0.05522  -0.03000   2.83928
   A37        1.60623   0.00055   0.01092  -0.02178  -0.00019   1.60604
   A38        1.76163   0.00052  -0.00272   0.01111   0.00922   1.77085
   A39        1.78108   0.00019   0.00225  -0.00672   0.00052   1.78160
   A40        2.82205   0.00076   0.03631  -0.05678  -0.01164   2.81040
   A41        1.74289   0.00089  -0.01216   0.03948   0.02649   1.76938
   A42        1.40440  -0.00056   0.00432  -0.00190  -0.00740   1.39701
   A43        1.63522   0.00026  -0.02444   0.04304   0.01990   1.65512
   A44        1.71137  -0.00160  -0.02387   0.01644  -0.01502   1.69635
   A45        1.88049   0.00047  -0.00521   0.01487   0.00969   1.89018
   A46        1.96280   0.00016   0.00161  -0.01638  -0.01491   1.94789
   A47        1.88339  -0.00015   0.00198  -0.00213  -0.00048   1.88292
   A48        1.93420   0.00033  -0.00391   0.02564   0.02180   1.95600
   A49        1.89251  -0.00016   0.00082  -0.00062   0.00031   1.89282
   A50        1.90847  -0.00067   0.00478  -0.02117  -0.01650   1.89197
   A51        1.91442  -0.00390  -0.00239  -0.05245  -0.05421   1.86021
   A52        1.87793   0.00295   0.00877   0.00972   0.01845   1.89638
   A53        1.82905  -0.00065  -0.00838  -0.01661  -0.02427   1.80478
   A54        1.91574  -0.00205  -0.01162   0.02571   0.01346   1.92920
   A55        1.94470   0.00904   0.00743   0.04429   0.05179   1.99649
   A56        1.97836  -0.00560   0.00633  -0.01655  -0.01142   1.96694
   A57        1.94628  -0.00035   0.00726  -0.01569  -0.00848   1.93781
   A58        1.96061   0.00172   0.00729  -0.00809  -0.00089   1.95972
   A59        1.91080  -0.00116  -0.00667   0.01698   0.01032   1.92112
   A60        1.88769  -0.00039  -0.00179  -0.00197  -0.00390   1.88379
   A61        1.88722   0.00033  -0.00207  -0.00196  -0.00398   1.88324
   A62        1.86823  -0.00017  -0.00465   0.01182   0.00714   1.87537
   A63        1.92298  -0.00020   0.00231   0.00042   0.00273   1.92571
   A64        2.08259   0.00177   0.04659   0.00935  -0.06318   2.01942
   A65        2.29212  -0.00173  -0.06049  -0.02210  -0.12537   2.16675
   A66        1.71674  -0.00079   0.11785  -0.00936   0.14580   1.86254
   A67        1.88501  -0.00215   0.03503  -0.01556  -0.02793   1.85708
   A68        1.77864  -0.00105   0.06248  -0.03305   0.01851   1.79715
   A69        1.42503   0.01028   0.09768   0.15677   0.27248   1.69752
   A70        1.87825   0.00096  -0.01891  -0.02793  -0.02416   1.85410
   A71        1.77577  -0.00055  -0.01410   0.05274   0.02433   1.80010
   A72        2.08492  -0.00068   0.02020  -0.02661  -0.00592   2.07900
   A73        1.96096  -0.00062  -0.00280   0.00805   0.00717   1.96814
   A74        1.90765   0.00015   0.00890  -0.00125  -0.00942   1.89823
   A75        1.85418   0.00062   0.00569   0.00053   0.01138   1.86556
   A76        2.06517   0.00507   0.01652   0.01897   0.02666   2.09183
   A77        2.12601  -0.00061   0.01857   0.00062   0.00977   2.13579
   A78        2.09058  -0.00455  -0.03581  -0.01914  -0.03767   2.05292
   A79        1.98393   0.00419   0.00112   0.00009  -0.00053   1.98340
   A80        1.93178   0.00012  -0.00103   0.00182   0.00080   1.93257
    D1       -1.32235  -0.00012   0.01393  -0.01260   0.00064  -1.32171
    D2        0.90226  -0.00037   0.01352  -0.01061   0.00223   0.90449
    D3        2.94345   0.00004   0.01361  -0.00813   0.00478   2.94822
    D4        2.82374  -0.00032   0.01799  -0.02399  -0.00536   2.81838
    D5       -1.23483  -0.00056   0.01758  -0.02200  -0.00378  -1.23861
    D6        0.80635  -0.00016   0.01766  -0.01953  -0.00123   0.80513
    D7        0.72817  -0.00005   0.01499  -0.01555  -0.00051   0.72766
    D8        2.95278  -0.00029   0.01458  -0.01356   0.00108   2.95385
    D9       -1.28922   0.00011   0.01467  -0.01109   0.00363  -1.28560
   D10       -2.13921  -0.00115   0.02246  -0.03277  -0.00980  -2.14901
   D11        1.02401  -0.00086   0.02257  -0.02963  -0.00738   1.01663
   D12        0.04240   0.00004   0.01809  -0.01883   0.00019   0.04259
   D13       -3.07757   0.00032   0.01819  -0.01569   0.00262  -3.07495
   D14        2.06507  -0.00047   0.02253  -0.02620  -0.00331   2.06176
   D15       -1.05490  -0.00018   0.02263  -0.02306  -0.00089  -1.05579
   D16       -1.92391   0.00068  -0.05089   0.04691  -0.00374  -1.92765
   D17        0.11466   0.00025  -0.04907   0.03887  -0.01057   0.10409
   D18        2.16736   0.00095  -0.04615   0.04919   0.00347   2.17082
   D19        2.15755  -0.00014  -0.04701   0.03351  -0.01349   2.14407
   D20       -2.08706  -0.00057  -0.04519   0.02547  -0.02032  -2.10737
   D21       -0.03436   0.00013  -0.04226   0.03579  -0.00628  -0.04064
   D22        0.16996   0.00000  -0.05019   0.03772  -0.01203   0.15793
   D23        2.20854  -0.00044  -0.04837   0.02968  -0.01886   2.18968
   D24       -2.02195   0.00026  -0.04544   0.04000  -0.00482  -2.02678
   D25       -0.90497   0.00040   0.00605  -0.00190   0.00415  -0.90082
   D26       -2.98332   0.00043   0.00541  -0.00048   0.00494  -2.97839
   D27        1.21587   0.00041   0.00632  -0.00170   0.00463   1.22050
   D28       -3.13614  -0.00039   0.00573  -0.00750  -0.00176  -3.13791
   D29        1.06869  -0.00036   0.00509  -0.00607  -0.00098   1.06771
   D30       -1.01530  -0.00038   0.00600  -0.00730  -0.00129  -1.01659
   D31        1.07625  -0.00006   0.00577  -0.00604  -0.00027   1.07598
   D32       -1.00210  -0.00002   0.00513  -0.00462   0.00051  -1.00159
   D33       -3.08609  -0.00004   0.00605  -0.00584   0.00020  -3.08589
   D34        0.89948   0.00025   0.00282  -0.00217   0.00065   0.90013
   D35       -1.21683   0.00023   0.00229  -0.00169   0.00060  -1.21623
   D36        2.99573   0.00031   0.00394  -0.00337   0.00057   2.99630
   D37        3.13606  -0.00002   0.00208  -0.00048   0.00160   3.13766
   D38        1.01975  -0.00003   0.00154   0.00000   0.00155   1.02130
   D39       -1.05088   0.00004   0.00320  -0.00167   0.00152  -1.04935
   D40       -1.09079  -0.00017   0.00264  -0.00370  -0.00107  -1.09186
   D41        3.07609  -0.00018   0.00210  -0.00322  -0.00112   3.07497
   D42        1.00546  -0.00011   0.00375  -0.00490  -0.00115   1.00431
   D43       -0.02844  -0.00020   0.01684  -0.00878   0.00619  -0.02225
   D44        3.09008  -0.00051   0.01678  -0.01221   0.00357   3.09365
   D45        3.13019  -0.00019   0.00366  -0.00512  -0.00107   3.12912
   D46        0.01012   0.00008   0.00375  -0.00202   0.00135   0.01147
   D47        0.00422   0.00020  -0.03252   0.02353  -0.00751  -0.00329
   D48       -1.78135   0.00100  -0.05898   0.08722   0.02673  -1.75462
   D49       -2.84093  -0.00050  -0.06668   0.07553   0.00265  -2.83828
   D50        1.72126   0.00099  -0.04436   0.06240   0.01744   1.73870
   D51        0.01917  -0.00016   0.04115  -0.03300   0.00739   0.02656
   D52        2.88871  -0.00105   0.06998  -0.09164  -0.02475   2.86396
   D53        1.21178  -0.00021   0.03556  -0.03445   0.00281   1.21459
   D54       -1.71958  -0.00053   0.04206  -0.03895   0.00244  -1.71714
   D55       -2.14943   0.00020   0.04170  -0.02462   0.01665  -2.13277
   D56        0.72011  -0.00069   0.07053  -0.08326  -0.01549   0.70462
   D57       -0.95682   0.00015   0.03611  -0.02606   0.01207  -0.94474
   D58        2.39501  -0.00017   0.04261  -0.03057   0.01170   2.40671
   D59        2.12405   0.00021   0.04169  -0.02611   0.01565   2.13970
   D60       -1.28959  -0.00068   0.07053  -0.08475  -0.01650  -1.30609
   D61       -2.96652   0.00015   0.03610  -0.02756   0.01107  -2.95546
   D62        0.38530  -0.00017   0.04260  -0.03207   0.01070   0.39600
   D63       -0.66318   0.00005  -0.00588   0.04535   0.04488  -0.61830
   D64       -2.72735   0.00063   0.01276   0.02275   0.03553  -2.69182
   D65        1.52341   0.00061   0.00538  -0.00298   0.00617   1.52958
   D66       -2.39854   0.00108  -0.03765   0.11925   0.08613  -2.31241
   D67        1.82047   0.00166  -0.01902   0.09665   0.07678   1.89725
   D68       -0.21195   0.00164  -0.02640   0.07092   0.04742  -0.16453
   D69        0.42076   0.00179   0.00038   0.05980   0.07305   0.49381
   D70       -1.64341   0.00236   0.01901   0.03720   0.06370  -1.57972
   D71        2.60735   0.00234   0.01163   0.01147   0.03434   2.64169
   D72        2.12347   0.00009  -0.01970   0.06948   0.05413   2.17760
   D73        0.05930   0.00067  -0.00106   0.04689   0.04478   0.10407
   D74       -1.97313   0.00065  -0.00844   0.02115   0.01542  -1.95771
   D75        2.74727  -0.00026   0.04532  -0.06288  -0.02057   2.72670
   D76        1.58365  -0.00016   0.04914  -0.05932  -0.01407   1.56958
   D77       -0.15415   0.00069   0.02245  -0.01277   0.00967  -0.14448
   D78       -1.76712   0.00025   0.04300  -0.05387  -0.01223  -1.77935
   D79       -1.01606  -0.00025  -0.03446  -0.00873  -0.04312  -1.05918
   D80       -3.07589  -0.00030  -0.03673  -0.00458  -0.04104  -3.11692
   D81        1.00120   0.00188  -0.04178  -0.03496  -0.07736   0.92384
   D82       -3.12209  -0.00121  -0.02609  -0.03464  -0.06059   3.10050
   D83        1.10127  -0.00126  -0.02837  -0.03049  -0.05851   1.04276
   D84       -1.10483   0.00092  -0.03341  -0.06087  -0.09484  -1.19966
   D85        1.07584  -0.00079  -0.02775  -0.03628  -0.06375   1.01209
   D86       -0.98398  -0.00083  -0.03002  -0.03213  -0.06167  -1.04565
   D87        3.09311   0.00135  -0.03507  -0.06251  -0.09800   2.99511
   D88        3.12649   0.00096  -0.01637   0.02578   0.00946   3.13596
   D89        1.00408   0.00048  -0.02429   0.04550   0.02120   1.02528
   D90       -1.06896   0.00039  -0.01868   0.02455   0.00586  -1.06311
   D91       -1.07435  -0.00315  -0.02056  -0.01707  -0.03743  -1.11178
   D92        3.08643  -0.00363  -0.02847   0.00265  -0.02570   3.06073
   D93        1.01338  -0.00372  -0.02287  -0.01830  -0.04104   0.97235
   D94        1.11256   0.00300  -0.01505   0.04919   0.03402   1.14658
   D95       -1.00985   0.00253  -0.02297   0.06891   0.04576  -0.96409
   D96       -3.08290   0.00243  -0.01736   0.04796   0.03042  -3.05248
   D97       -1.43775  -0.00222  -0.25609   0.26647   0.02945  -1.40830
   D98        1.96518   0.00951   0.16076   0.42320   0.55628   2.52147
   D99        0.46067  -0.00337  -0.11400   0.22409   0.11839   0.57906
   D100       2.77630  -0.00184  -0.25218   0.31596   0.08306   2.85936
   D101      -0.10395   0.00988   0.16467   0.47269   0.60990   0.50594
   D102      -1.60847  -0.00299  -0.11009   0.27359   0.17200  -1.43647
   D103       0.60502  -0.00195  -0.24740   0.25933   0.03111   0.63613
   D104      -2.27523   0.00978   0.16946   0.41606   0.55794  -1.71729
   D105       2.50344  -0.00310  -0.10530   0.21696   0.12005   2.62348
   D106      -2.98607   0.00082   0.02803  -0.05472  -0.02181  -3.00788
   D107       0.09812  -0.00116   0.00664  -0.04623  -0.04447   0.05364
   D108       2.75672   0.00598   0.27671   0.02638   0.32308   3.07980
   D109      -1.58580   0.00555   0.24706   0.07746   0.34183  -1.24397
   D110       0.46791   0.00604   0.25812   0.08222   0.35420   0.82211
   D111      -0.59033  -0.00333  -0.02680  -0.09874  -0.12972  -0.72004
   D112       1.35034  -0.00376  -0.05644  -0.04765  -0.11097   1.23938
   D113      -2.87914  -0.00327  -0.04538  -0.04289  -0.09859  -2.97773
   D114       0.89281   0.00693   0.09616   0.05557   0.16235   1.05516
   D115       2.83348   0.00650   0.06652   0.10665   0.18110   3.01458
   D116      -1.39600   0.00698   0.07758   0.11141   0.19347  -1.20253
   D117       0.23381  -0.00904  -0.35963  -0.02915  -0.35973  -0.12593
   D118      -2.85158  -0.00722  -0.33942  -0.03810  -0.33962   3.09198
   D119      -2.66865   0.00123   0.02670   0.11121   0.12997  -2.53868
   D120       0.52915   0.00305   0.04692   0.10225   0.15009   0.67924
   D121       1.87129  -0.00099  -0.05942   0.09694   0.02556   1.89685
   D122      -1.21409   0.00083  -0.03921   0.08799   0.04567  -1.16842
   D123       3.03275  -0.00113  -0.01330  -0.05913  -0.06913   2.96362
   D124      -0.16707  -0.00283  -0.03430  -0.04928  -0.08928  -0.25635
         Item               Value     Threshold  Converged?
 Maximum Force            0.011648     0.000450     NO 
 RMS     Force            0.002466     0.000300     NO 
 Maximum Displacement     1.113209     0.001800     NO 
 RMS     Displacement     0.199000     0.001200     NO 
 Predicted change in Energy=-3.024754D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 17:04:09 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.850319   -1.163903    0.153919
      2          6           0       -4.091125   -0.759756   -0.674774
      3          6           0       -5.403767   -1.115558    0.014128
      4          1           0       -5.420371   -2.156365    0.323381
      5          1           0       -6.222732   -0.961060   -0.680856
      6          1           0       -5.584390   -0.497743    0.885673
      7          6           0       -4.062277    0.702918   -1.105912
      8          1           0       -3.133609    0.978729   -1.595729
      9          1           0       -4.199600    1.365977   -0.254956
     10          1           0       -4.872950    0.893591   -1.800964
     11          6           0       -2.562086   -0.260638    1.324828
     12          8           0       -1.497188    0.309704    1.464674
     13          7           0       -1.621448   -1.229344   -0.663201
     14          1           0       -1.334629   -2.191204   -0.752586
     15          1           0       -1.802890   -0.901475   -1.600268
     16         29           0       -0.104177   -0.042644    0.063154
     17          1           0        3.645724   -2.663053   -0.446084
     18          1           0        4.815190   -1.783279    1.534552
     19          1           0        5.385753   -0.411351    0.595560
     20          6           0        5.055869   -1.438646    0.531434
     21          6           0        3.874479   -1.602421   -0.416549
     22          1           0        4.481449   -0.082094   -1.839117
     23          6           0        4.249454   -1.144515   -1.823382
     24          1           0        3.454555   -1.323547   -2.539883
     25          8           0        3.589629    0.709475    1.514575
     26          6           0        2.573369   -0.972917    0.081538
     27          1           0        5.878654   -2.041020    0.160629
     28          7           0        1.532224   -0.781987   -0.930182
     29          6           0        2.507634    0.236293    0.998097
     30          8           0        1.405408    0.672606    1.279489
     31          1           0        3.381402    1.391932    2.159928
     32          1           0        5.126116   -1.682473   -2.168806
     33         17           0       -0.324139    1.939482   -1.349305
     34          1           0       -4.018700   -1.383199   -1.563293
     35          1           0       -3.035048   -2.145419    0.578492
     36          8           0       -3.520777   -0.154606    2.190789
     37          1           0       -3.264317    0.425787    2.912952
     38          1           0        2.122435   -1.686477    0.763363
     39          1           0        1.754765   -0.045537   -1.586608
     40          1           0        1.439181   -1.632473   -1.464430
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545854   0.000000
     3  C    2.557728   1.524536   0.000000
     4  H    2.760229   2.171112   1.085907   0.000000
     5  H    3.480110   2.141101   1.085162   1.755286   0.000000
     6  H    2.907641   2.175657   1.083471   1.759006   1.753897
     7  C    2.557545   1.525165   2.522090   3.473154   2.759903
     8  H    2.780718   2.187995   3.483000   4.329096   3.760646
     9  H    2.896209   2.169505   2.771361   3.772486   3.112806
    10  H    3.485094   2.147815   2.759167   3.756959   2.552702
    11  C    1.506650   2.566220   3.244067   3.573020   4.232457
    12  O    2.391770   3.528384   4.404182   4.772360   5.343119
    13  N    1.477190   2.513950   3.844172   4.032930   4.609132
    14  H    2.043138   3.106986   4.278171   4.225187   5.041027
    15  H    2.059890   2.472376   3.952015   4.285014   4.514851
    16  Cu   2.967618   4.117589   5.407328   5.726906   6.231674
    17  H    6.693731   7.970801   9.192379   9.112787  10.016902
    18  H    7.813437   9.233155  10.353001  10.313721  11.288038
    19  H    8.282166   9.567986  10.828099  10.949497  11.691380
    20  C    7.919963   9.251125  10.477403  10.502857  11.353616
    21  C    6.763183   8.014212   9.300987   9.340695  10.121012
    22  H    7.674459   8.677784  10.110394  10.345291  10.802484
    23  C    7.369998   8.428083   9.826594   9.956804  10.535925
    24  H    6.858097   7.793188   9.221503   9.362488   9.860897
    25  O    6.843527   8.120706   9.298562   9.529538  10.192794
    26  C    5.427532   6.710657   7.978696   8.084486   8.829087
    27  H    8.772933  10.086428  11.321262  11.300786  12.178586
    28  N    4.530764   5.629190   7.007922   7.197147   7.761030
    29  C    5.601861   6.879987   8.086159   8.308629   8.970610
    30  O    4.769789   6.006886   7.152869   7.450401   8.043653
    31  H    7.027853   8.276711   9.384623   9.666154  10.288150
    32  H    8.323910   9.383020  10.768706  10.847302  11.468688
    33  Cl   4.274607   4.683060   6.082338   6.748734   6.607070
    34  H    2.088545   1.087839   2.116199   2.474268   2.411359
    35  H    1.085247   2.146167   2.643851   2.398951   3.626292
    36  O    2.370028   2.983781   3.034293   3.332073   4.024584
    37  H    3.211039   3.867932   3.918695   4.245228   4.857059
    38  H    5.037141   6.444794   7.584920   7.570225   8.500224
    39  H    5.048463   5.959528   7.412954   7.719212   8.080782
    40  H    4.608517   5.654156   7.019920   7.108037   7.731087
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.779357   0.000000
     8  H    3.787301   1.085549   0.000000
     9  H    2.586915   1.087488   1.756123   0.000000
    10  H    3.108049   1.084732   1.753475   1.751197   0.000000
    11  C    3.063233   3.014550   3.223712   2.796970   4.054986
    12  O    4.206238   3.652700   3.534337   3.372813   4.732979
    13  N    4.317309   3.144404   2.834048   3.680926   4.046433
    14  H    4.859235   3.992599   3.741082   4.594478   4.809861
    15  H    4.543418   2.814835   2.303477   3.563064   3.561995
    16  Cu   5.560250   4.193940   3.601743   4.342567   5.205061
    17  H    9.573774   8.436730   7.780978   8.821491   9.330231
    18  H   10.498805   9.589715   8.978349   9.715276  10.590153
    19  H   10.974319   9.664465   8.905819   9.785768  10.615422
    20  C   10.687652   9.508301   8.799777   9.702990  10.462354
    21  C    9.611779   8.293485   7.560827   8.603966   9.201314
    22  H   10.436396   8.610987   7.692444   8.942432   9.405222
    23  C   10.220654   8.544744   7.685676   8.952599   9.347333
    24  H    9.701491   7.916161   7.042430   8.428554   8.649222
    25  O    9.274455   8.088181   7.412721   8.014632   9.090762
    26  C    8.211057   6.946241   6.260331   7.173336   7.904134
    27  H   11.589166  10.390160   9.665639  10.646668  11.316217
    28  N    7.350124   5.790878   5.031211   6.158205   6.677730
    29  C    8.126026   6.914356   6.253221   6.916163   7.920846
    30  O    7.098034   5.965454   5.381754   5.852469   6.996843
    31  H    9.250947   8.157745   7.531339   7.956376   9.169042
    32  H   11.200373   9.552298   8.696751   9.996241  10.332121
    33  Cl   6.213326   3.944871   2.979412   4.067641   4.689303
    34  H    3.038560   2.136114   2.522527   3.049990   2.443359
    35  H    3.050957   3.464886   3.807525   3.792191   4.274959
    36  O    2.465678   3.449174   3.971405   2.958824   4.342946
    37  H    3.216443   4.106679   4.544341   3.434291   5.002754
    38  H    7.798923   6.888690   6.347806   7.093840   7.884664
    39  H    7.757568   5.884661   4.994538   6.262598   6.697352
    40  H    7.492740   5.987373   5.267450   6.499953   6.807147
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216082   0.000000
    13  N    2.403217   2.629062   0.000000
    14  H    3.090208   3.346224   1.007685   0.000000
    15  H    3.089213   3.309725   1.009213   1.612833   0.000000
    16  Cu   2.771400   2.007209   2.058631   2.606867   2.527882
    17  H    6.888007   6.240018   5.463128   5.012036   5.841462
    18  H    7.535690   6.650682   6.824022   6.574015   7.375883
    19  H    7.982650   6.974967   7.166203   7.081590   7.532494
    20  C    7.749221   6.846183   6.786570   6.561518   7.202449
    21  C    6.801628   6.004167   5.514095   5.253037   5.841663
    22  H    7.723588   6.841977   6.320152   6.281374   6.342030
    23  C    7.555762   6.778640   5.985040   5.781362   6.061329
    24  H    7.229505   6.574477   5.412636   5.184935   5.357402
    25  O    6.230628   5.102746   5.971353   6.148356   6.432470
    26  C    5.331605   4.486381   4.268124   4.177611   4.688839
    27  H    8.704667   7.850445   7.588745   7.272412   7.962753
    28  N    4.703218   4.013037   3.196414   3.199419   3.403862
    29  C    5.104484   4.032578   4.685864   4.870382   5.160100
    30  O    4.076029   2.931050   4.068577   4.454048   4.589543
    31  H    6.225225   5.045318   6.314242   6.600193   6.802622
    32  H    8.563618   7.812753   6.928333   6.633681   6.996021
    33  Cl   4.123096   3.456978   3.492164   4.294150   3.212588
    34  H    3.423903   4.288652   2.565278   2.917936   2.267872
    35  H    2.081613   3.029516   2.092668   2.159928   2.795103
    36  O    1.296232   2.199486   3.592738   4.194094   4.228600
    37  H    1.867203   2.287735   4.269350   4.899848   4.926109
    38  H    4.928793   4.192642   4.032458   3.808430   4.648779
    39  H    5.211328   4.473446   3.694983   3.852770   3.659197
    40  H    5.066758   4.579735   3.189347   2.917692   3.326234
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.603002   0.000000
    18  H    5.421715   2.462635   0.000000
    19  H    5.527996   3.030328   1.757679   0.000000
    20  C    5.366021   2.107895   1.087633   1.080866   0.000000
    21  C    4.300317   1.085422   2.173578   2.174158   1.523541
    22  H    4.964692   3.049643   3.793028   2.617982   2.791004
    23  C    4.871062   2.137146   3.464649   2.771278   2.506386
    24  H    4.591416   2.492953   4.320151   3.793762   3.465608
    25  O    4.039370   3.901445   2.777809   2.308008   2.780441
    26  C    2.834607   2.069998   2.791719   2.913603   2.565564
    27  H    6.308509   2.396039   1.756431   1.757253   1.085046
    28  N    2.052110   2.870477   4.225560   4.161123   3.870865
    29  C    2.788096   3.433236   3.113080   2.977423   3.084914
    30  O    2.066374   4.373012   4.209874   4.181611   4.282854
    31  H    4.313204   4.827428   3.539606   3.117130   3.669878
    32  H    5.918332   2.474039   3.717754   3.053667   2.712135
    33  Cl   2.443818   6.144831   6.970530   6.473931   6.625211
    34  H    4.445887   7.850451   9.369862   9.697880   9.313365
    35  H    3.643795   6.778674   7.916529   8.597510   8.121865
    36  O    4.026477   8.037670   8.518894   9.051903   8.829557
    37  H    4.281035   8.280865   8.488722   8.994155   8.852867
    38  H    2.854869   2.176436   2.802683   3.507613   2.953007
    39  H    2.485436   3.424603   4.703997   4.252029   4.162228
    40  H    2.691287   2.639688   4.518193   4.616289   4.135392
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.168757   0.000000
    23  C    1.526257   1.087570   0.000000
    24  H    2.182351   1.756926   1.085030   0.000000
    25  O    3.025763   3.559379   3.874868   4.537627   0.000000
    26  C    1.528808   2.850132   2.543114   2.787702   2.432452
    27  H    2.131249   3.128667   2.719248   3.699160   3.825967
    28  N    2.534381   3.164481   2.883152   2.565109   3.526218
    29  C    2.692648   3.470893   3.591839   3.980837   1.288939
    30  O    3.761463   4.444919   4.584575   4.771922   2.197145
    31  H    3.980892   4.401729   4.801440   5.428388   0.962074
    32  H    2.154857   1.756560   1.085013   1.749469   4.652902
    33  Cl   5.571669   5.236446   5.536564   5.132579   5.003230
    34  H    7.979057   8.603574   8.275687   7.537031   8.469902
    35  H    7.001894   8.160874   7.735294   7.246702   7.274134
    36  O    7.973969   8.959968   8.801703   8.508874   7.194566
    37  H    8.133979   9.101484   9.019727   8.828184   7.000894
    38  H    2.113981   3.861592   3.392518   3.580181   2.908189
    39  H    2.878560   2.738595   2.736291   2.330522   3.681590
    40  H    2.651345   3.435034   2.874818   2.305161   4.357019
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.474480   0.000000
    28  N    1.464245   4.654727   0.000000
    29  C    1.518746   4.153466   2.388844   0.000000
    30  O    2.346692   5.350284   2.648503   1.218381   0.000000
    31  H    3.250404   4.692400   4.206443   1.857101   2.279727
    32  H    3.476210   2.474093   3.906548   4.535128   5.592924
    33  Cl   4.350280   7.523227   3.320865   4.053405   3.392177
    34  H    6.806554  10.067882   5.619168   7.195590   6.459775
    35  H    5.751179   8.924102   4.999502   6.047309   5.305687
    36  O    6.500552   9.799460   5.972176   6.157682   5.077602
    37  H    6.637157   9.861762   6.263802   6.084242   4.953328
    38  H    1.085078   3.820755   2.008617   1.974974   2.519084
    39  H    2.076742   4.903188   1.011325   2.706832   2.975280
    40  H    2.027662   4.745171   1.008665   3.270767   3.583800
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.588732   0.000000
    33  Cl   5.132793   6.595106   0.000000
    34  H    8.736432   9.169726   4.973508   0.000000
    35  H    7.495640   8.623605   5.268001   2.477053   0.000000
    36  O    7.073387   9.803530   5.209218   3.981268   2.607445
    37  H    6.757668  10.033364   5.394697   4.886542   3.480427
    38  H    3.607214   4.197586   4.857640   6.574104   5.181162
    39  H    4.329987   3.792693   2.884173   5.926448   5.660342
    40  H    5.104431   3.753949   3.985150   5.464465   4.945237
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961326   0.000000
    38  H    6.019137   6.172479   0.000000
    39  H    6.489373   6.757173   2.889676   0.000000
    40  H    6.336079   6.746911   2.330839   1.622618   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=2 Diff= 4.79D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.716473    0.039668    1.102753
      2          6           0       -3.960552   -0.799131    0.730803
      3          6           0       -5.266512   -0.146706    1.170145
      4          1           0       -5.238869    0.129172    2.220059
      5          1           0       -6.079719   -0.851804    1.031915
      6          1           0       -5.491472    0.740340    0.590100
      7          6           0       -3.993952   -1.183265   -0.744817
      8          1           0       -3.071118   -1.646513   -1.079770
      9          1           0       -4.177467   -0.314548   -1.372737
     10          1           0       -4.800600   -1.887132   -0.919555
     11          6           0       -2.491980    1.243737    0.225362
     12          8           0       -1.458056    1.421595   -0.389637
     13          7           0       -1.471879   -0.755766    1.083752
     14          1           0       -1.138044   -0.870036    2.027641
     15          1           0       -1.652440   -1.685274    0.734577
     16         29           0       -0.025717    0.036199   -0.148875
     17          1           0        3.853062   -0.484615    2.274233
     18          1           0        4.944715    1.544527    1.405070
     19          1           0        5.465475    0.660246   -0.021917
     20          6           0        5.186079    0.557509    1.017147
     21          6           0        4.030471   -0.417304    1.205525
     22          1           0        4.588915   -1.779463   -0.387010
     23          6           0        4.407569   -1.801652    0.685104
     24          1           0        3.634664   -2.538326    0.878027
     25          8           0        3.602300    1.580110   -1.026571
     26          6           0        2.692392    0.075754    0.654442
     27          1           0        6.042946    0.183475    1.567785
     28          7           0        1.661055   -0.948910    0.480028
     29          6           0        2.553211    1.028619   -0.519979
     30          8           0        1.426727    1.302785   -0.894574
     31          1           0        3.350617    2.242636   -1.677186
     32          1           0        5.314734   -2.147273    1.169718
     33         17           0       -0.315321   -1.316893   -2.163203
     34          1           0       -3.843088   -1.705360    1.321010
     35          1           0       -2.861566    0.429486    2.105126
     36          8           0       -3.469524    2.094361    0.192706
     37          1           0       -3.253588    2.839197   -0.375394
     38          1           0        2.264202    0.726081    1.410168
     39          1           0        1.859614   -1.577445   -0.286977
     40          1           0        1.617932   -1.511398    1.316181
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6764737      0.1657439      0.1624670
 Leave Link  202 at Thu Jul 29 17:04:09 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.4969341006 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    367.263 Ang**2
 GePol: Cavity volume                                =    400.305 Ang**3
 Leave Link  301 at Thu Jul 29 17:04:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.93D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 17:04:10 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 17:04:10 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.982755    0.184882    0.003328   -0.000048 Ang=  21.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74432399852    
 Leave Link  401 at Thu Jul 29 17:04:16 2021, MaxMem=  4294967296 cpu:        89.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2747.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.27D-15 for   2145    144.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2747.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.53D-10 for   2376   2366.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    338.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.00D-15 for   2284    824.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    138.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.92D-16 for   2726    157.
 E= -2904.90149778463    
 DIIS: error= 1.17D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.90149778463     IErMin= 1 ErrMin= 1.17D-02
 ErrMax= 1.17D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-01 BMatP= 4.64D-01
 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.13D-02 MaxDP=1.95D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.09D-02    CP:  9.07D-01
 E= -2903.48186599166     Delta-E=        1.419631792971 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.84D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.90149778463     IErMin= 1 ErrMin= 1.17D-02
 ErrMax= 5.84D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D+01 BMatP= 4.64D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.278D-01
 Coeff:      0.972D+00 0.278D-01
 Gap=     0.481 Goal=   None    Shift=    0.000
 Gap=     0.382 Goal=   None    Shift=    0.000
 RMSDP=2.61D-02 MaxDP=8.43D+00 DE= 1.42D+00 OVMax= 2.32D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.04D-03    CP:  8.60D-01  5.31D-01
 E= -2905.07613288030     Delta-E=       -1.594266888646 Rises=F Damp=F
 DIIS: error= 4.16D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.07613288030     IErMin= 3 ErrMin= 4.16D-03
 ErrMax= 4.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-02 BMatP= 4.64D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-01 0.391D-01 0.999D+00
 Coeff:     -0.380D-01 0.391D-01 0.999D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.41D-03 MaxDP=4.67D-01 DE=-1.59D+00 OVMax= 1.91D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.00D-03    CP:  8.33D-01  5.78D-01  1.05D+00
 E= -2905.08295051582     Delta-E=       -0.006817635513 Rises=F Damp=F
 DIIS: error= 2.07D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08295051582     IErMin= 4 ErrMin= 2.07D-03
 ErrMax= 2.07D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-02 BMatP= 5.04D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.477D-01 0.656D-02 0.419D+00 0.622D+00
 Coeff:     -0.477D-01 0.656D-02 0.419D+00 0.622D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.84D-04 MaxDP=9.94D-02 DE=-6.82D-03 OVMax= 7.04D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.28D-04    CP:  8.35D-01  5.75D-01  1.06D+00  8.30D-01
 E= -2905.08468475508     Delta-E=       -0.001734239266 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.08468475508     IErMin= 5 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.86D-04 BMatP= 1.55D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-01-0.205D-02 0.739D-01 0.179D+00 0.762D+00
 Coeff:     -0.122D-01-0.205D-02 0.739D-01 0.179D+00 0.762D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=3.27D-02 DE=-1.73D-03 OVMax= 2.75D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.03D-05    CP:  8.34D-01  5.76D-01  1.07D+00  9.04D-01  8.67D-01
 E= -2905.08482168688     Delta-E=       -0.000136931796 Rises=F Damp=F
 DIIS: error= 1.75D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.08482168688     IErMin= 6 ErrMin= 1.75D-04
 ErrMax= 1.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-04 BMatP= 5.86D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-02-0.108D-02-0.333D-02 0.935D-02 0.304D+00 0.693D+00
 Coeff:     -0.178D-02-0.108D-02-0.333D-02 0.935D-02 0.304D+00 0.693D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.65D-05 MaxDP=4.67D-03 DE=-1.37D-04 OVMax= 1.43D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.23D-05    CP:  8.34D-01  5.76D-01  1.07D+00  9.13D-01  9.05D-01
                    CP:  1.05D+00
 E= -2905.08485192409     Delta-E=       -0.000030237216 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.08485192409     IErMin= 7 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-05 BMatP= 1.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-02-0.166D-04-0.146D-01-0.250D-01 0.959D-02 0.303D+00
 Coeff-Com:  0.725D+00
 Coeff:      0.105D-02-0.166D-04-0.146D-01-0.250D-01 0.959D-02 0.303D+00
 Coeff:      0.725D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.69D-05 MaxDP=3.91D-03 DE=-3.02D-05 OVMax= 1.46D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  8.34D-01  5.76D-01  1.07D+00  9.11D-01  9.30D-01
                    CP:  1.11D+00  9.46D-01
 E= -2905.08486674082     Delta-E=       -0.000014816726 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.08486674082     IErMin= 8 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.79D-06 BMatP= 2.48D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-03 0.611D-04-0.277D-02-0.111D-02-0.286D-01-0.575D-01
 Coeff-Com:  0.995D-01 0.990D+00
 Coeff:      0.444D-03 0.611D-04-0.277D-02-0.111D-02-0.286D-01-0.575D-01
 Coeff:      0.995D-01 0.990D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.99D-06 MaxDP=1.50D-03 DE=-1.48D-05 OVMax= 1.69D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.00D-06    CP:  8.34D-01  5.76D-01  1.07D+00  9.14D-01  9.28D-01
                    CP:  1.11D+00  9.79D-01  1.24D+00
 E= -2905.08487817841     Delta-E=       -0.000011437593 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.08487817841     IErMin= 9 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D-06 BMatP= 7.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-03 0.224D-04 0.635D-02 0.868D-02-0.215D-01-0.155D+00
 Coeff-Com: -0.291D+00 0.278D+00 0.117D+01
 Coeff:     -0.287D-03 0.224D-04 0.635D-02 0.868D-02-0.215D-01-0.155D+00
 Coeff:     -0.291D+00 0.278D+00 0.117D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=8.99D-06 MaxDP=1.34D-03 DE=-1.14D-05 OVMax= 2.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.02D-06    CP:  8.34D-01  5.76D-01  1.07D+00  9.14D-01  9.29D-01
                    CP:  1.12D+00  1.07D+00  1.66D+00  1.69D+00
 E= -2905.08489192116     Delta-E=       -0.000013742744 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.08489192116     IErMin=10 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.92D-06 BMatP= 5.84D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-03-0.218D-04 0.597D-02 0.142D-02 0.212D-01 0.259D-01
 Coeff-Com: -0.198D+00-0.109D+01 0.196D+00 0.203D+01
 Coeff:     -0.679D-03-0.218D-04 0.597D-02 0.142D-02 0.212D-01 0.259D-01
 Coeff:     -0.198D+00-0.109D+01 0.196D+00 0.203D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=2.02D-03 DE=-1.37D-05 OVMax= 5.07D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.86D-06    CP:  8.34D-01  5.76D-01  1.07D+00  9.12D-01  9.39D-01
                    CP:  1.13D+00  1.11D+00  2.51D+00  3.00D+00  2.37D+00
 E= -2905.08491348573     Delta-E=       -0.000021564577 Rises=F Damp=F
 DIIS: error= 6.36D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.08491348573     IErMin=11 ErrMin= 6.36D-05
 ErrMax= 6.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-06 BMatP= 3.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.983D-04-0.173D-04-0.479D-02-0.385D-02 0.352D-01 0.131D+00
 Coeff-Com:  0.146D+00-0.560D+00-0.698D+00 0.469D+00 0.148D+01
 Coeff:      0.983D-04-0.173D-04-0.479D-02-0.385D-02 0.352D-01 0.131D+00
 Coeff:      0.146D+00-0.560D+00-0.698D+00 0.469D+00 0.148D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=1.57D-03 DE=-2.16D-05 OVMax= 4.39D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.40D-06    CP:  8.34D-01  5.76D-01  1.07D+00  9.13D-01  9.41D-01
                    CP:  1.12D+00  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00
 E= -2905.08492297720     Delta-E=       -0.000009491465 Rises=F Damp=F
 DIIS: error= 1.69D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.08492297720     IErMin=12 ErrMin= 1.69D-05
 ErrMax= 1.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.32D-07 BMatP= 1.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-03-0.700D-05-0.440D-02-0.366D-03 0.139D-01 0.471D-01
 Coeff-Com:  0.112D+00 0.670D-01-0.289D+00-0.447D+00 0.598D+00 0.903D+00
 Coeff:      0.251D-03-0.700D-05-0.440D-02-0.366D-03 0.139D-01 0.471D-01
 Coeff:      0.112D+00 0.670D-01-0.289D+00-0.447D+00 0.598D+00 0.903D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.09D-06 MaxDP=5.09D-04 DE=-9.49D-06 OVMax= 1.46D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  8.34D-01  5.76D-01  1.07D+00  9.14D-01  9.43D-01
                    CP:  1.10D+00  1.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.36D+00
 E= -2905.08492405129     Delta-E=       -0.000001074091 Rises=F Damp=F
 DIIS: error= 5.39D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.08492405129     IErMin=13 ErrMin= 5.39D-06
 ErrMax= 5.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.56D-08 BMatP= 5.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-05 0.762D-05 0.421D-03 0.709D-04-0.447D-02-0.125D-01
 Coeff-Com: -0.154D-01 0.416D-01 0.973D-01-0.291D-01-0.230D+00-0.127D-01
 Coeff-Com:  0.116D+01
 Coeff:      0.532D-05 0.762D-05 0.421D-03 0.709D-04-0.447D-02-0.125D-01
 Coeff:     -0.154D-01 0.416D-01 0.973D-01-0.291D-01-0.230D+00-0.127D-01
 Coeff:      0.116D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=1.77D-04 DE=-1.07D-06 OVMax= 3.85D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.93D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.14D-01  9.43D-01
                    CP:  1.10D+00  1.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.90D+00  1.48D+00  1.24D+00
 E= -2905.08492414895     Delta-E=       -0.000000097659 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.08492414895     IErMin=14 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-08 BMatP= 4.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.288D-04 0.432D-05 0.686D-03 0.144D-03-0.305D-02-0.107D-01
 Coeff-Com: -0.213D-01 0.542D-02 0.791D-01 0.453D-01-0.170D+00-0.125D+00
 Coeff-Com:  0.486D+00 0.714D+00
 Coeff:     -0.288D-04 0.432D-05 0.686D-03 0.144D-03-0.305D-02-0.107D-01
 Coeff:     -0.213D-01 0.542D-02 0.791D-01 0.453D-01-0.170D+00-0.125D+00
 Coeff:      0.486D+00 0.714D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.03D-07 MaxDP=5.52D-05 DE=-9.77D-08 OVMax= 1.04D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.15D-01  9.43D-01
                    CP:  1.09D+00  1.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.51D+00  1.31D+00  1.22D+00
 E= -2905.08492416870     Delta-E=       -0.000000019753 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.08492416870     IErMin=15 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 2.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-05-0.251D-06 0.479D-04-0.668D-04 0.785D-03 0.163D-02
 Coeff-Com: -0.237D-02-0.203D-01-0.484D-02 0.340D-01 0.172D-01-0.411D-01
 Coeff-Com: -0.190D+00 0.255D+00 0.950D+00
 Coeff:     -0.789D-05-0.251D-06 0.479D-04-0.668D-04 0.785D-03 0.163D-02
 Coeff:     -0.237D-02-0.203D-01-0.484D-02 0.340D-01 0.172D-01-0.411D-01
 Coeff:     -0.190D+00 0.255D+00 0.950D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=4.22D-05 DE=-1.98D-08 OVMax= 1.01D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.49D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.15D-01  9.43D-01
                    CP:  1.09D+00  1.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00  1.52D+00  1.35D+00  1.38D+00  1.40D+00
 E= -2905.08492418642     Delta-E=       -0.000000017716 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.08492418642     IErMin=16 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.20D-09 BMatP= 1.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.969D-05-0.237D-05-0.271D-03 0.108D-04 0.135D-02 0.412D-02
 Coeff-Com:  0.828D-02 0.137D-03-0.334D-01-0.199D-01 0.733D-01 0.513D-01
 Coeff-Com: -0.252D+00-0.318D+00 0.128D+00 0.136D+01
 Coeff:      0.969D-05-0.237D-05-0.271D-03 0.108D-04 0.135D-02 0.412D-02
 Coeff:      0.828D-02 0.137D-03-0.334D-01-0.199D-01 0.733D-01 0.513D-01
 Coeff:     -0.252D+00-0.318D+00 0.128D+00 0.136D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.88D-07 MaxDP=5.52D-05 DE=-1.77D-08 OVMax= 1.42D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.02D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.15D-01  9.43D-01
                    CP:  1.09D+00  1.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.54D+00  1.38D+00  1.58D+00  2.01D+00
                    CP:  1.99D+00
 E= -2905.08492420822     Delta-E=       -0.000000021805 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.08492420822     IErMin=17 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.15D-09 BMatP= 7.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-05-0.129D-05-0.666D-04 0.766D-04-0.660D-03-0.957D-03
 Coeff-Com:  0.426D-02 0.233D-01-0.596D-02-0.372D-01 0.654D-03 0.509D-01
 Coeff-Com:  0.104D+00-0.331D+00-0.861D+00 0.358D+00 0.170D+01
 Coeff:      0.658D-05-0.129D-05-0.666D-04 0.766D-04-0.660D-03-0.957D-03
 Coeff:      0.426D-02 0.233D-01-0.596D-02-0.372D-01 0.654D-03 0.509D-01
 Coeff:      0.104D+00-0.331D+00-0.861D+00 0.358D+00 0.170D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.62D-07 MaxDP=6.89D-05 DE=-2.18D-08 OVMax= 2.33D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.15D-01  9.43D-01
                    CP:  1.09D+00  1.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  1.56D+00  1.43D+00  1.82D+00  2.93D+00
                    CP:  3.00D+00  2.66D+00
 E= -2905.08492423577     Delta-E=       -0.000000027546 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.08492423577     IErMin=18 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-09 BMatP= 5.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-05 0.191D-05 0.203D-03-0.746D-04-0.152D-02-0.332D-02
 Coeff-Com: -0.451D-02 0.843D-02 0.212D-01 0.470D-02-0.589D-01-0.217D-01
 Coeff-Com:  0.252D+00 0.200D+00-0.370D+00-0.117D+01 0.502D+00 0.164D+01
 Coeff:     -0.452D-05 0.191D-05 0.203D-03-0.746D-04-0.152D-02-0.332D-02
 Coeff:     -0.451D-02 0.843D-02 0.212D-01 0.470D-02-0.589D-01-0.217D-01
 Coeff:      0.252D+00 0.200D+00-0.370D+00-0.117D+01 0.502D+00 0.164D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.18D-07 MaxDP=1.13D-04 DE=-2.75D-08 OVMax= 2.79D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.63D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.15D-01  9.43D-01
                    CP:  1.09D+00  1.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.58D+00  1.48D+00  1.99D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.98D+00
 E= -2905.08492425488     Delta-E=       -0.000000019108 Rises=F Damp=F
 DIIS: error= 8.74D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.08492425488     IErMin=19 ErrMin= 8.74D-07
 ErrMax= 8.74D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.09D-10 BMatP= 2.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-05 0.117D-05 0.103D-03-0.123D-04-0.253D-03-0.116D-02
 Coeff-Com: -0.381D-02-0.380D-02 0.107D-01 0.128D-01-0.218D-01-0.232D-01
 Coeff-Com:  0.531D-01 0.201D+00 0.189D+00-0.582D+00-0.486D+00 0.624D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.509D-05 0.117D-05 0.103D-03-0.123D-04-0.253D-03-0.116D-02
 Coeff:     -0.381D-02-0.380D-02 0.107D-01 0.128D-01-0.218D-01-0.232D-01
 Coeff:      0.531D-01 0.201D+00 0.189D+00-0.582D+00-0.486D+00 0.624D+00
 Coeff:      0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.51D-07 MaxDP=5.50D-05 DE=-1.91D-08 OVMax= 1.37D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.68D-07    CP:  8.34D-01  5.76D-01  1.07D+00  9.15D-01  9.43D-01
                    CP:  1.09D+00  1.13D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.60D+00  1.50D+00  2.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2905.08492425890     Delta-E=       -0.000000004025 Rises=F Damp=F
 DIIS: error= 5.98D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492425890     IErMin=20 ErrMin= 5.98D-07
 ErrMax= 5.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-10 BMatP= 8.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.893D-06-0.366D-06-0.408D-04 0.874D-06 0.400D-03 0.867D-03
 Coeff-Com:  0.505D-03-0.442D-02-0.362D-02 0.294D-02 0.113D-01 0.306D-03
 Coeff-Com: -0.558D-01-0.610D-02 0.150D+00 0.168D+00-0.255D+00-0.287D+00
 Coeff-Com:  0.251D+00 0.103D+01
 Coeff:      0.893D-06-0.366D-06-0.408D-04 0.874D-06 0.400D-03 0.867D-03
 Coeff:      0.505D-03-0.442D-02-0.362D-02 0.294D-02 0.113D-01 0.306D-03
 Coeff:     -0.558D-01-0.610D-02 0.150D+00 0.168D+00-0.255D+00-0.287D+00
 Coeff:      0.251D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.22D-05 DE=-4.02D-09 OVMax= 4.46D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.08492425953     Delta-E=       -0.000000000626 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492425953     IErMin=20 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.46D-11 BMatP= 2.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-06-0.720D-05 0.874D-05-0.527D-05 0.585D-04 0.489D-03
 Coeff-Com:  0.926D-03-0.114D-02-0.161D-02 0.205D-02 0.175D-02-0.741D-02
 Coeff-Com: -0.340D-01-0.359D-01 0.968D-01 0.102D+00-0.106D+00-0.223D+00
 Coeff-Com: -0.265D-01 0.123D+01
 Coeff:      0.183D-06-0.720D-05 0.874D-05-0.527D-05 0.585D-04 0.489D-03
 Coeff:      0.926D-03-0.114D-02-0.161D-02 0.205D-02 0.175D-02-0.741D-02
 Coeff:     -0.340D-01-0.359D-01 0.968D-01 0.102D+00-0.106D+00-0.223D+00
 Coeff:     -0.265D-01 0.123D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=6.79D-06 DE=-6.26D-10 OVMax= 1.42D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.66D-08    CP:  1.00D+00
 E= -2905.08492425971     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492425971     IErMin=20 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.44D-11 BMatP= 9.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04-0.383D-05-0.132D-03-0.259D-03-0.112D-03 0.154D-02
 Coeff-Com:  0.119D-02-0.109D-02-0.421D-02 0.679D-04 0.233D-01-0.138D-03
 Coeff-Com: -0.658D-01-0.637D-01 0.117D+00 0.116D+00-0.133D+00-0.452D+00
 Coeff-Com:  0.973D-01 0.136D+01
 Coeff:      0.108D-04-0.383D-05-0.132D-03-0.259D-03-0.112D-03 0.154D-02
 Coeff:      0.119D-02-0.109D-02-0.421D-02 0.679D-04 0.233D-01-0.138D-03
 Coeff:     -0.658D-01-0.637D-01 0.117D+00 0.116D+00-0.133D+00-0.452D+00
 Coeff:      0.973D-01 0.136D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.54D-08 MaxDP=5.18D-06 DE=-1.87D-10 OVMax= 9.62D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.00D+00  1.67D+00
 E= -2905.08492425998     Delta-E=       -0.000000000267 Rises=F Damp=F
 DIIS: error= 3.40D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492425998     IErMin=20 ErrMin= 3.40D-07
 ErrMax= 3.40D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-11 BMatP= 6.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-05 0.416D-04 0.234D-04-0.377D-03-0.911D-03 0.526D-03
 Coeff-Com:  0.103D-02-0.641D-03-0.310D-03 0.497D-02 0.298D-01 0.385D-01
 Coeff-Com: -0.908D-01-0.104D+00 0.102D+00 0.225D+00 0.279D-01-0.126D+01
 Coeff-Com:  0.105D+00 0.193D+01
 Coeff:     -0.695D-05 0.416D-04 0.234D-04-0.377D-03-0.911D-03 0.526D-03
 Coeff:      0.103D-02-0.641D-03-0.310D-03 0.497D-02 0.298D-01 0.385D-01
 Coeff:     -0.908D-01-0.104D+00 0.102D+00 0.225D+00 0.279D-01-0.126D+01
 Coeff:      0.105D+00 0.193D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.73D-08 MaxDP=5.81D-06 DE=-2.67D-10 OVMax= 1.70D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  1.00D+00  2.56D+00  2.30D+00
 E= -2905.08492426012     Delta-E=       -0.000000000139 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492426012     IErMin=20 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-11 BMatP= 4.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.546D-04 0.483D-04-0.422D-03-0.478D-03 0.728D-03
 Coeff-Com:  0.152D-02-0.960D-03-0.130D-01-0.180D-02 0.383D-01 0.451D-01
 Coeff-Com: -0.563D-01-0.909D-01 0.485D-01 0.287D+00 0.181D+00-0.961D+00
 Coeff-Com: -0.331D+00 0.185D+01
 Coeff:      0.176D-04 0.546D-04 0.483D-04-0.422D-03-0.478D-03 0.728D-03
 Coeff:      0.152D-02-0.960D-03-0.130D-01-0.180D-02 0.383D-01 0.451D-01
 Coeff:     -0.563D-01-0.909D-01 0.485D-01 0.287D+00 0.181D+00-0.961D+00
 Coeff:     -0.331D+00 0.185D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.88D-08 MaxDP=5.52D-06 DE=-1.39D-10 OVMax= 1.66D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.83D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2905.08492426025     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 9.55D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492426025     IErMin=20 ErrMin= 9.55D-08
 ErrMax= 9.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.22D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-04 0.192D-03-0.453D-04-0.507D-03 0.252D-03 0.955D-03
 Coeff-Com: -0.607D-03-0.812D-02-0.125D-01 0.208D-02 0.542D-01 0.178D-01
 Coeff-Com: -0.781D-01-0.714D-01 0.108D+00 0.591D+00-0.426D+00-0.952D+00
 Coeff-Com:  0.747D+00 0.103D+01
 Coeff:      0.528D-04 0.192D-03-0.453D-04-0.507D-03 0.252D-03 0.955D-03
 Coeff:     -0.607D-03-0.812D-02-0.125D-01 0.208D-02 0.542D-01 0.178D-01
 Coeff:     -0.781D-01-0.714D-01 0.108D+00 0.591D+00-0.426D+00-0.952D+00
 Coeff:      0.747D+00 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.13D-08 MaxDP=2.85D-06 DE=-1.28D-10 OVMax= 8.42D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.03D+00  1.96D+00
 E= -2905.08492426028     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.08492426028     IErMin=20 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-12 BMatP= 7.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-05 0.281D-04 0.228D-03-0.910D-04-0.638D-03 0.667D-04
 Coeff-Com:  0.441D-02-0.124D-02-0.160D-01-0.107D-01 0.280D-01 0.262D-01
 Coeff-Com: -0.349D-01-0.994D-01 0.276D-01 0.328D+00-0.530D-01-0.590D+00
 Coeff-Com:  0.177D+00 0.121D+01
 Coeff:     -0.685D-05 0.281D-04 0.228D-03-0.910D-04-0.638D-03 0.667D-04
 Coeff:      0.441D-02-0.124D-02-0.160D-01-0.107D-01 0.280D-01 0.262D-01
 Coeff:     -0.349D-01-0.994D-01 0.276D-01 0.328D+00-0.530D-01-0.590D+00
 Coeff:      0.177D+00 0.121D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=1.24D-06 DE=-3.64D-11 OVMax= 3.89D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.94D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.24D+00  2.32D+00
                    CP:  1.28D+00
 E= -2905.08492426017     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.08492426028     IErMin=20 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.44D-13 BMatP= 1.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-05 0.584D-04-0.848D-04-0.189D-03 0.206D-03 0.217D-02
 Coeff-Com:  0.189D-02-0.357D-02-0.108D-01 0.180D-02 0.176D-01 0.649D-02
 Coeff-Com: -0.346D-01-0.964D-01 0.115D+00 0.164D+00-0.191D+00-0.203D+00
 Coeff-Com:  0.837D-01 0.115D+01
 Coeff:     -0.340D-05 0.584D-04-0.848D-04-0.189D-03 0.206D-03 0.217D-02
 Coeff:      0.189D-02-0.357D-02-0.108D-01 0.180D-02 0.176D-01 0.649D-02
 Coeff:     -0.346D-01-0.964D-01 0.115D+00 0.164D+00-0.191D+00-0.203D+00
 Coeff:      0.837D-01 0.115D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.51D-09 MaxDP=5.48D-07 DE= 1.09D-10 OVMax= 1.07D-06

 Error on total polarization charges =  0.01672
 SCF Done:  E(UBHandHLYP) =  -2905.08492426     A.U. after   27 cycles
            NFock= 27  Conv=0.55D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900760340403D+03 PE=-1.118521501052D+04 EE= 3.223872811756D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Thu Jul 29 17:17:10 2021, MaxMem=  4294967296 cpu:     12350.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96676039D+02


 **** Warning!!: The largest beta MO coefficient is  0.96452453D+02

 Leave Link  801 at Thu Jul 29 17:17:11 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 17:17:12 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 17:17:12 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 17:31:31 2021, MaxMem=  4294967296 cpu:     13716.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 1.55D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D+01 5.51D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.81D-01 7.59D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.10D-03 4.30D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.60D-05 5.16D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.20D-07 4.57D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.76D-09 2.73D-06.
     38 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.70D-11 3.12D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.65D-13 2.39D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.00D-15 4.18D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-15 2.14D-09.
      2 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.18D-15 3.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.08D-14
 Solved reduced A of dimension   879 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 18:50:12 2021, MaxMem=  4294967296 cpu:     75511.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 29 18:50:30 2021, MaxMem=  4294967296 cpu:       292.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 18:50:30 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 19:00:11 2021, MaxMem=  4294967296 cpu:      9295.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.74786801D-01 1.42567095D+00 4.83479966D+00
 Polarizability= 2.46097369D+02-1.46289034D-01 2.04298659D+02
                -2.46328398D+00-2.95794322D+00 2.00642991D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000296503   -0.000513756   -0.000051972
      2        6          -0.000088568   -0.000276543    0.000011894
      3        6           0.000045164   -0.000091468   -0.000091485
      4        1           0.000033126    0.000006236   -0.000034708
      5        1          -0.000004849    0.000031361   -0.000011975
      6        1           0.000039562    0.000010952    0.000012557
      7        6          -0.000047839   -0.000123406   -0.000015871
      8        1          -0.000233256    0.000009016   -0.000040549
      9        1           0.000037077   -0.000090863    0.000043506
     10        1           0.000016025   -0.000009979    0.000009460
     11        6          -0.000278715   -0.000311332    0.000446924
     12        8           0.000864292    0.001817250    0.000899386
     13        7          -0.000061570   -0.000607494   -0.000244359
     14        1           0.000653265    0.000201795   -0.000652602
     15        1          -0.000141046   -0.000112943    0.000076807
     16       29          -0.000925431    0.002032983   -0.002403707
     17        1           0.000556048   -0.001354530   -0.003638360
     18        1           0.000869555    0.000742198   -0.000709249
     19        1           0.001128289   -0.000504577   -0.000890201
     20        6           0.000777326   -0.004329812    0.002108881
     21        6           0.006532605    0.005087406   -0.005526250
     22        1           0.000531133   -0.000074597   -0.000200361
     23        6          -0.000204745    0.001667968    0.000570599
     24        1           0.001605534   -0.000562759   -0.000857684
     25        8           0.001628539    0.000308956    0.002484362
     26        6          -0.002943774   -0.002173246    0.012650515
     27        1           0.000070869   -0.000457809    0.000681649
     28        7          -0.005456871    0.003979971   -0.000361404
     29        6          -0.004686016    0.000209667   -0.006281601
     30        8          -0.001762564    0.002266624   -0.001889953
     31        1          -0.000170112    0.000899005   -0.000704911
     32        1          -0.000231868    0.000136638    0.000705998
     33       17           0.000076344    0.000061085   -0.000046173
     34        1          -0.000067834    0.000146813   -0.000105967
     35        1          -0.000081806    0.000057571    0.000098409
     36        8          -0.000209804    0.000112832    0.000085844
     37        1           0.000049482    0.000098391    0.000167644
     38        1           0.003846972   -0.006892846    0.003000353
     39        1           0.002889726   -0.002119155   -0.000107219
     40        1          -0.004357764    0.000722397    0.000811774
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012650515 RMS     0.002190683
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 19:00:11 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012266926 RMS     0.001520812
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15208D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.76D-02 DEPred=-3.02D-02 R= 9.11D-01
 TightC=F SS=  1.41D+00  RLast= 1.44D+00 DXNew= 1.4270D+00 4.3224D+00
 Trust test= 9.11D-01 RLast= 1.44D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00172   0.00047   0.00166   0.00190   0.00212
     Eigenvalues ---    0.00224   0.00288   0.00297   0.00327   0.00422
     Eigenvalues ---    0.00437   0.00529   0.01011   0.01295   0.01432
     Eigenvalues ---    0.01734   0.01784   0.02016   0.02040   0.02573
     Eigenvalues ---    0.02837   0.03312   0.03400   0.03619   0.03769
     Eigenvalues ---    0.03845   0.03923   0.04070   0.04353   0.04440
     Eigenvalues ---    0.04594   0.04707   0.04726   0.04736   0.04776
     Eigenvalues ---    0.04856   0.04864   0.04902   0.04909   0.04974
     Eigenvalues ---    0.05008   0.05024   0.05242   0.05409   0.05474
     Eigenvalues ---    0.05635   0.05852   0.06271   0.06513   0.07773
     Eigenvalues ---    0.08001   0.09152   0.09266   0.12328   0.12680
     Eigenvalues ---    0.12809   0.13054   0.13220   0.13905   0.14158
     Eigenvalues ---    0.14291   0.14902   0.15191   0.15379   0.15675
     Eigenvalues ---    0.15955   0.16015   0.16218   0.17101   0.18637
     Eigenvalues ---    0.19294   0.19683   0.20279   0.20701   0.21259
     Eigenvalues ---    0.22837   0.24592   0.25107   0.27608   0.29116
     Eigenvalues ---    0.30366   0.31160   0.31333   0.32119   0.32293
     Eigenvalues ---    0.34029   0.34158   0.34876   0.34913   0.35017
     Eigenvalues ---    0.35031   0.35202   0.35229   0.35415   0.35442
     Eigenvalues ---    0.35526   0.35664   0.36048   0.36080   0.36182
     Eigenvalues ---    0.36503   0.36826   0.37140   0.46496   0.47128
     Eigenvalues ---    0.47407   0.47786   0.47974   0.50277   0.51148
     Eigenvalues ---    0.54962   0.55034   0.79687   0.81369
 Eigenvalue     1 is  -1.72D-03 should be greater than     0.000000 Eigenvector:
                         D101      D104      D102       D98      D100
   1                    0.34369   0.32140   0.31508   0.31486   0.31136
                         D105      D103       D99       D97      D119
   1                    0.29279   0.28907   0.28625   0.28253   0.14428
 RFO step:  Lambda=-7.34458759D-03 EMin=-1.71849325D-03
 Quintic linear search produced a step of  0.30790.
 Iteration  1 RMS(Cart)=  0.13122327 RMS(Int)=  0.04780285
 Iteration  2 RMS(Cart)=  0.11131302 RMS(Int)=  0.01070328
 Iteration  3 RMS(Cart)=  0.02498830 RMS(Int)=  0.00256630
 Iteration  4 RMS(Cart)=  0.00051332 RMS(Int)=  0.00255397
 Iteration  5 RMS(Cart)=  0.00000153 RMS(Int)=  0.00255397
 Iteration  6 RMS(Cart)=  0.00000001 RMS(Int)=  0.00255397
 ITry= 1 IFail=0 DXMaxC= 1.42D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92124   0.00024   0.00020  -0.00069  -0.00050   2.92074
    R2        2.84716   0.00089  -0.00064   0.00490   0.00348   2.85063
    R3        2.79149   0.00054  -0.00041   0.00128   0.00057   2.79205
    R4        2.05082   0.00000  -0.00023  -0.00002  -0.00025   2.05057
    R5        2.88096  -0.00015   0.00035  -0.00067  -0.00032   2.88063
    R6        2.88214  -0.00021  -0.00038  -0.00031  -0.00068   2.88146
    R7        2.05572   0.00000   0.00002  -0.00018  -0.00016   2.05556
    R8        2.05207  -0.00001   0.00012  -0.00015  -0.00003   2.05204
    R9        2.05066   0.00002   0.00002   0.00002   0.00004   2.05070
   R10        2.04746   0.00000   0.00003  -0.00001   0.00002   2.04749
   R11        2.05139  -0.00018   0.00022   0.00024   0.00046   2.05185
   R12        2.05506  -0.00002   0.00001  -0.00024  -0.00023   2.05483
   R13        2.04985  -0.00002   0.00000  -0.00021  -0.00021   2.04964
   R14        2.29806   0.00095  -0.00027   0.00153   0.00088   2.29894
   R15        2.44952   0.00031  -0.00003   0.00095   0.00092   2.45044
   R16        3.79307   0.00077   0.00065   0.01039   0.01151   3.80458
   R17        1.90425   0.00005   0.00013  -0.00002   0.00011   1.90436
   R18        1.90714  -0.00008  -0.00003  -0.00031  -0.00035   1.90679
   R19        3.89025   0.00056   0.00366  -0.00712  -0.00291   3.88734
   R20        3.87793  -0.00062  -0.00114   0.00035  -0.00206   3.87587
   R21        3.90488  -0.00168   0.01183  -0.00427   0.00347   3.90835
   R22        4.61815   0.00007  -0.00592  -0.02418  -0.03009   4.58805
   R23        2.05115   0.00130   0.00516   0.00252   0.00768   2.05883
   R24        2.05533  -0.00108   0.00220   0.00139   0.00358   2.05891
   R25        2.04254  -0.00019  -0.00184  -0.00093  -0.00277   2.03977
   R26        2.87907   0.00246  -0.00048   0.00698   0.00651   2.88558
   R27        2.05044   0.00007  -0.00011   0.00022   0.00011   2.05055
   R28        2.88421   0.00058  -0.00087  -0.00485  -0.00572   2.87849
   R29        2.88903   0.01227  -0.00483   0.00119  -0.00364   2.88539
   R30        2.05521   0.00005   0.00027  -0.00027   0.00000   2.05521
   R31        2.05041  -0.00052  -0.00032   0.00062   0.00031   2.05072
   R32        2.05038  -0.00048  -0.00013  -0.00017  -0.00031   2.05007
   R33        2.43574   0.00238  -0.00412   0.01081   0.00669   2.44243
   R34        1.81806   0.00021   0.00021   0.00019   0.00039   1.81845
   R35        2.76702   0.00823   0.00343   0.01397   0.02139   2.78842
   R36        2.87001   0.00143   0.01525  -0.01892  -0.00031   2.86970
   R37        2.05050   0.00482  -0.01826   0.02272   0.00446   2.05496
   R38        1.91113  -0.00083  -0.00066  -0.00110  -0.00176   1.90937
   R39        1.90610  -0.00064   0.00065   0.00224   0.00289   1.90899
   R40        2.30241   0.00260  -0.00229  -0.00060  -0.00283   2.29958
   R41        1.81664   0.00019  -0.00025   0.00076   0.00052   1.81716
    A1        1.99702   0.00029   0.00177  -0.00636  -0.00444   1.99258
    A2        1.96360   0.00021   0.00185  -0.00271  -0.00061   1.96299
    A3        1.88551  -0.00032  -0.00257   0.00355   0.00089   1.88640
    A4        1.87266  -0.00030  -0.00075   0.00290   0.00172   1.87439
    A5        1.84495   0.00005   0.00025   0.00204   0.00239   1.84734
    A6        1.89436   0.00005  -0.00075   0.00115   0.00041   1.89477
    A7        1.96909  -0.00020  -0.00077   0.00044  -0.00033   1.96876
    A8        1.96826   0.00030   0.00209  -0.00580  -0.00371   1.96455
    A9        1.80758   0.00006  -0.00056   0.00407   0.00352   1.81110
   A10        1.94749  -0.00010  -0.00046   0.00146   0.00099   1.94848
   A11        1.86779   0.00002  -0.00050   0.00034  -0.00016   1.86763
   A12        1.89386  -0.00008   0.00009  -0.00001   0.00008   1.89394
   A13        1.94501  -0.00006   0.00035  -0.00123  -0.00087   1.94414
   A14        1.90411  -0.00001  -0.00007   0.00072   0.00065   1.90476
   A15        1.95406  -0.00003   0.00016  -0.00023  -0.00007   1.95399
   A16        1.88316   0.00003  -0.00033   0.00020  -0.00014   1.88303
   A17        1.89115   0.00004  -0.00017   0.00027   0.00010   1.89125
   A18        1.88407   0.00002   0.00003   0.00032   0.00035   1.88443
   A19        1.96860   0.00016  -0.00027   0.00004  -0.00023   1.96837
   A20        1.94029  -0.00016   0.00043  -0.00197  -0.00155   1.93875
   A21        1.91301  -0.00002  -0.00017   0.00167   0.00151   1.91452
   A22        1.88198   0.00003  -0.00008   0.00084   0.00076   1.88274
   A23        1.88132  -0.00008   0.00021  -0.00100  -0.00079   1.88054
   A24        1.87533   0.00007  -0.00012   0.00044   0.00032   1.87565
   A25        2.13894  -0.00007   0.00008   0.00194   0.00154   2.14048
   A26        2.01168   0.00022  -0.00041  -0.00063  -0.00080   2.01088
   A27        2.13230  -0.00015   0.00032  -0.00127  -0.00071   2.13159
   A28        2.03208   0.00004   0.00153  -0.00787  -0.00541   2.02667
   A29        1.90513   0.00016  -0.00212   0.00580   0.00328   1.90841
   A30        1.92800  -0.00006   0.00006   0.00178   0.00168   1.92969
   A31        1.97406   0.00043   0.00097  -0.00172  -0.00001   1.97405
   A32        1.85346  -0.00006  -0.00072  -0.00099  -0.00155   1.85191
   A33        1.95169  -0.00064  -0.00099  -0.01178  -0.01301   1.93869
   A34        1.84714   0.00014   0.00289   0.00698   0.00965   1.85679
   A35        1.40611  -0.00009  -0.00187   0.00532   0.00215   1.40825
   A36        2.83928  -0.00065  -0.00924  -0.03613  -0.04588   2.79340
   A37        1.60604   0.00035  -0.00006  -0.01435  -0.01206   1.59398
   A38        1.77085   0.00008   0.00284   0.00426   0.00724   1.77809
   A39        1.78160   0.00017   0.00016  -0.00403  -0.00389   1.77771
   A40        2.81040   0.00032  -0.00359  -0.03323  -0.03537   2.77503
   A41        1.76938   0.00027   0.00816   0.01092   0.01891   1.78829
   A42        1.39701  -0.00057  -0.00228  -0.00769  -0.01256   1.38444
   A43        1.65512   0.00050   0.00613   0.02974   0.03627   1.69138
   A44        1.69635  -0.00055  -0.00462   0.02281   0.01704   1.71339
   A45        1.89018  -0.00030   0.00298   0.00039   0.00338   1.89356
   A46        1.94789   0.00105  -0.00459  -0.00086  -0.00549   1.94240
   A47        1.88292  -0.00073  -0.00015  -0.00733  -0.00757   1.87535
   A48        1.95600   0.00029   0.00671   0.00300   0.00972   1.96571
   A49        1.89282  -0.00059   0.00009  -0.00492  -0.00483   1.88799
   A50        1.89197   0.00019  -0.00508   0.00913   0.00400   1.89597
   A51        1.86021  -0.00072  -0.01669  -0.00247  -0.01929   1.84093
   A52        1.89638   0.00013   0.00568  -0.00551   0.00043   1.89681
   A53        1.80478  -0.00064  -0.00747  -0.00824  -0.01578   1.78900
   A54        1.92920  -0.00259   0.00414   0.02548   0.02949   1.95869
   A55        1.99649   0.00263   0.01595  -0.03132  -0.01599   1.98050
   A56        1.96694   0.00114  -0.00352   0.01900   0.01513   1.98207
   A57        1.93781   0.00035  -0.00261   0.00602   0.00340   1.94120
   A58        1.95972   0.00213  -0.00027   0.00230   0.00200   1.96172
   A59        1.92112  -0.00145   0.00318  -0.00522  -0.00204   1.91908
   A60        1.88379  -0.00043  -0.00120   0.00147   0.00025   1.88404
   A61        1.88324  -0.00002  -0.00122  -0.00245  -0.00366   1.87957
   A62        1.87537  -0.00065   0.00220  -0.00244  -0.00026   1.87511
   A63        1.92571  -0.00032   0.00084   0.00145   0.00229   1.92801
   A64        2.01942   0.00151  -0.01945   0.00401  -0.03934   1.98007
   A65        2.16675   0.00339  -0.03860   0.00672  -0.04894   2.11780
   A66        1.86254  -0.00223   0.04489  -0.02738   0.02636   1.88891
   A67        1.85708  -0.00596  -0.00860  -0.01870  -0.03940   1.81768
   A68        1.79715   0.00153   0.00570   0.03094   0.03916   1.83631
   A69        1.69752   0.00203   0.08390   0.01187   0.09920   1.79672
   A70        1.85410   0.00346  -0.00744   0.02900   0.02729   1.88139
   A71        1.80010  -0.00041   0.00749   0.01934   0.02503   1.82513
   A72        2.07900  -0.00232  -0.00182  -0.03302  -0.03618   2.04282
   A73        1.96814  -0.00160   0.00221  -0.02778  -0.02607   1.94207
   A74        1.89823  -0.00008  -0.00290   0.01485   0.00865   1.90687
   A75        1.86556   0.00073   0.00350  -0.00580  -0.00100   1.86456
   A76        2.09183  -0.00011   0.00821  -0.02441  -0.01935   2.07248
   A77        2.13579  -0.00252   0.00301   0.00044   0.00034   2.13612
   A78        2.05292   0.00268  -0.01160   0.02790   0.02132   2.07424
   A79        1.98340   0.00064  -0.00016   0.00003  -0.00108   1.98232
   A80        1.93257   0.00004   0.00024  -0.00085  -0.00060   1.93197
    D1       -1.32171  -0.00011   0.00020  -0.01183  -0.01175  -1.33345
    D2        0.90449  -0.00016   0.00069  -0.01438  -0.01381   0.89067
    D3        2.94822  -0.00007   0.00147  -0.01479  -0.01344   2.93478
    D4        2.81838  -0.00010  -0.00165  -0.00856  -0.01010   2.80828
    D5       -1.23861  -0.00015  -0.00116  -0.01112  -0.01217  -1.25078
    D6        0.80513  -0.00007  -0.00038  -0.01153  -0.01180   0.79333
    D7        0.72766  -0.00009  -0.00016  -0.01068  -0.01083   0.71683
    D8        2.95385  -0.00014   0.00033  -0.01324  -0.01289   2.94096
    D9       -1.28560  -0.00006   0.00112  -0.01365  -0.01252  -1.29812
   D10       -2.14901  -0.00033  -0.00302   0.00771   0.00481  -2.14420
   D11        1.01663  -0.00028  -0.00227   0.00580   0.00349   1.02012
   D12        0.04259  -0.00008   0.00006   0.00193   0.00221   0.04481
   D13       -3.07495  -0.00003   0.00081   0.00003   0.00090  -3.07405
   D14        2.06176  -0.00013  -0.00102   0.00557   0.00464   2.06639
   D15       -1.05579  -0.00008  -0.00027   0.00366   0.00332  -1.05247
   D16       -1.92765   0.00014  -0.00115   0.00184   0.00073  -1.92693
   D17        0.10409   0.00013  -0.00326   0.00509   0.00176   0.10585
   D18        2.17082   0.00054   0.00107   0.01404   0.01520   2.18603
   D19        2.14407  -0.00016  -0.00415   0.00975   0.00558   2.14964
   D20       -2.10737  -0.00017  -0.00626   0.01299   0.00661  -2.10076
   D21       -0.04064   0.00025  -0.00193   0.02195   0.02005  -0.02059
   D22        0.15793  -0.00009  -0.00370   0.00536   0.00173   0.15966
   D23        2.18968  -0.00010  -0.00581   0.00860   0.00276   2.19244
   D24       -2.02678   0.00031  -0.00148   0.01755   0.01620  -2.01057
   D25       -0.90082   0.00004   0.00128  -0.00717  -0.00589  -0.90670
   D26       -2.97839   0.00004   0.00152  -0.00712  -0.00560  -2.98399
   D27        1.22050   0.00004   0.00142  -0.00786  -0.00643   1.21407
   D28       -3.13791  -0.00011  -0.00054  -0.00084  -0.00138  -3.13928
   D29        1.06771  -0.00011  -0.00030  -0.00079  -0.00109   1.06662
   D30       -1.01659  -0.00012  -0.00040  -0.00153  -0.00192  -1.01851
   D31        1.07598   0.00003  -0.00008  -0.00185  -0.00193   1.07405
   D32       -1.00159   0.00003   0.00016  -0.00180  -0.00165  -1.00323
   D33       -3.08589   0.00002   0.00006  -0.00254  -0.00248  -3.08836
   D34        0.90013   0.00015   0.00020   0.00066   0.00086   0.90099
   D35       -1.21623   0.00011   0.00018   0.00098   0.00116  -1.21507
   D36        2.99630   0.00014   0.00018   0.00058   0.00076   2.99705
   D37        3.13766   0.00004   0.00049  -0.00233  -0.00184   3.13582
   D38        1.02130   0.00000   0.00048  -0.00201  -0.00154   1.01976
   D39       -1.04935   0.00003   0.00047  -0.00241  -0.00194  -1.05130
   D40       -1.09186  -0.00004  -0.00033  -0.00108  -0.00141  -1.09326
   D41        3.07497  -0.00008  -0.00034  -0.00076  -0.00111   3.07386
   D42        1.00431  -0.00005  -0.00035  -0.00116  -0.00151   1.00280
   D43       -0.02225  -0.00015   0.00191  -0.02592  -0.02428  -0.04653
   D44        3.09365  -0.00020   0.00110  -0.02387  -0.02287   3.07078
   D45        3.12912  -0.00005  -0.00033  -0.00182  -0.00208   3.12703
   D46        0.01147  -0.00001   0.00042  -0.00377  -0.00342   0.00805
   D47       -0.00329   0.00023  -0.00231   0.02936   0.02725   0.02396
   D48       -1.75462   0.00022   0.00823   0.04089   0.04875  -1.70588
   D49       -2.83828   0.00000   0.00082   0.06154   0.06145  -2.77683
   D50        1.73870   0.00049   0.00537   0.04096   0.04616   1.78485
   D51        0.02656  -0.00025   0.00228  -0.02722  -0.02508   0.00148
   D52        2.86396  -0.00091  -0.00762  -0.06398  -0.07231   2.79165
   D53        1.21459   0.00021   0.00087  -0.01352  -0.01231   1.20228
   D54       -1.71714  -0.00029   0.00075  -0.03108  -0.03047  -1.74761
   D55       -2.13277  -0.00029   0.00513  -0.02443  -0.01937  -2.15214
   D56        0.70462  -0.00095  -0.00477  -0.06118  -0.06660   0.63802
   D57       -0.94474   0.00017   0.00372  -0.01072  -0.00659  -0.95134
   D58        2.40671  -0.00033   0.00360  -0.02828  -0.02476   2.38196
   D59        2.13970   0.00001   0.00482  -0.02136  -0.01648   2.12322
   D60       -1.30609  -0.00065  -0.00508  -0.05812  -0.06372  -1.36980
   D61       -2.95546   0.00048   0.00341  -0.00766  -0.00371  -2.95917
   D62        0.39600  -0.00002   0.00329  -0.02522  -0.02187   0.37413
   D63       -0.61830   0.00001   0.01382  -0.00522   0.01015  -0.60815
   D64       -2.69182   0.00052   0.01094   0.00477   0.01548  -2.67634
   D65        1.52958   0.00120   0.00190   0.01611   0.01873   1.54831
   D66       -2.31241   0.00016   0.02652   0.01192   0.03965  -2.27276
   D67        1.89725   0.00067   0.02364   0.02191   0.04498   1.94223
   D68       -0.16453   0.00135   0.01460   0.03325   0.04822  -0.11631
   D69        0.49381   0.00042   0.02249  -0.02362   0.00175   0.49556
   D70       -1.57972   0.00093   0.01961  -0.01363   0.00708  -1.57263
   D71        2.64169   0.00161   0.01057  -0.00229   0.01033   2.65202
   D72        2.17760  -0.00027   0.01667  -0.00589   0.01189   2.18949
   D73        0.10407   0.00025   0.01379   0.00410   0.01722   0.12130
   D74       -1.95771   0.00093   0.00475   0.01544   0.02047  -1.93724
   D75        2.72670  -0.00024  -0.00633  -0.01787  -0.02448   2.70222
   D76        1.56958  -0.00066  -0.00433  -0.03130  -0.03617   1.53340
   D77       -0.14448   0.00040   0.00298   0.01158   0.01477  -0.12971
   D78       -1.77935  -0.00014  -0.00377  -0.01410  -0.01791  -1.79726
   D79       -1.05918  -0.00087  -0.01328  -0.04428  -0.05768  -1.11686
   D80       -3.11692   0.00079  -0.01264  -0.04990  -0.06244   3.10382
   D81        0.92384  -0.00072  -0.02382  -0.07223  -0.09611   0.82772
   D82        3.10050  -0.00144  -0.01866  -0.04630  -0.06505   3.03546
   D83        1.04276   0.00021  -0.01802  -0.05192  -0.06981   0.97296
   D84       -1.19966  -0.00130  -0.02920  -0.07425  -0.10348  -1.30314
   D85        1.01209  -0.00101  -0.01963  -0.04802  -0.06772   0.94438
   D86       -1.04565   0.00064  -0.01899  -0.05364  -0.07248  -1.11813
   D87        2.99511  -0.00087  -0.03017  -0.07597  -0.10615   2.88896
   D88        3.13596   0.00115   0.00291  -0.00435  -0.00147   3.13449
   D89        1.02528  -0.00002   0.00653  -0.01209  -0.00560   1.01967
   D90       -1.06311   0.00041   0.00180  -0.00695  -0.00520  -1.06830
   D91       -1.11178  -0.00112  -0.01152   0.00383  -0.00780  -1.11958
   D92        3.06073  -0.00228  -0.00791  -0.00391  -0.01194   3.04879
   D93        0.97235  -0.00186  -0.01264   0.00123  -0.01154   0.96081
   D94        1.14658   0.00122   0.01048  -0.00152   0.00913   1.15572
   D95       -0.96409   0.00006   0.01409  -0.00926   0.00499  -0.95910
   D96       -3.05248   0.00048   0.00937  -0.00412   0.00540  -3.04708
   D97       -1.40830   0.00024   0.00907   0.33863   0.35400  -1.05430
   D98        2.52147   0.00431   0.17128   0.35770   0.52272   3.04418
   D99        0.57906   0.00148   0.03645   0.36095   0.39747   0.97653
   D100       2.85936   0.00024   0.02557   0.36170   0.39343  -3.03040
   D101       0.50594   0.00431   0.18779   0.38077   0.56214   1.06808
   D102      -1.43647   0.00148   0.05296   0.38402   0.43690  -0.99957
   D103       0.63613   0.00056   0.00958   0.33637   0.35229   0.98842
   D104      -1.71729   0.00462   0.17179   0.35544   0.52101  -1.19628
   D105       2.62348   0.00180   0.03696   0.35870   0.39576   3.01925
   D106      -3.00788  -0.00145  -0.00672  -0.08142  -0.08721  -3.09509
   D107       0.05364  -0.00044  -0.01369  -0.02093  -0.03554   0.01810
   D108       3.07980   0.00121   0.09947   0.04762   0.14681  -3.05658
   D109      -1.24397   0.00192   0.10525   0.07370   0.17902  -1.06495
   D110       0.82211   0.00180   0.10906   0.05926   0.16754   0.98965
   D111      -0.72004   0.00121  -0.03994   0.04074   0.00131  -0.71874
   D112       1.23938   0.00193  -0.03417   0.06682   0.03352   1.27290
   D113      -2.97773   0.00181  -0.03036   0.05238   0.02204  -2.95569
   D114       1.05516   0.00218   0.04999   0.05884   0.10992   1.16508
   D115       3.01458   0.00289   0.05576   0.08492   0.14214  -3.12647
   D116      -1.20253   0.00277   0.05957   0.07048   0.13066  -1.07187
   D117      -0.12593  -0.00180  -0.11076   0.01087  -0.09613  -0.22206
   D118       3.09198  -0.00253  -0.10457  -0.04568  -0.14507   2.94691
   D119      -2.53868  -0.00040   0.04002   0.02116   0.05912  -2.47955
   D120       0.67924  -0.00114   0.04621  -0.03538   0.01018   0.68942
   D121       1.89685  -0.00144   0.00787  -0.01180  -0.00625   1.89060
   D122      -1.16842  -0.00218   0.01406  -0.06834  -0.05519  -1.22362
   D123       2.96362  -0.00272  -0.02128  -0.05580  -0.07867   2.88495
   D124      -0.25635  -0.00184  -0.02749   0.00115  -0.02872  -0.28507
         Item               Value     Threshold  Converged?
 Maximum Force            0.012267     0.000450     NO 
 RMS     Force            0.001521     0.000300     NO 
 Maximum Displacement     1.417959     0.001800     NO 
 RMS     Displacement     0.253425     0.001200     NO 
 Predicted change in Energy=-1.266842D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 19:00:12 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.842164   -1.134830    0.199866
      2          6           0       -4.120679   -0.820671   -0.609797
      3          6           0       -5.398651   -1.157963    0.149618
      4          1           0       -5.378480   -2.176224    0.526306
      5          1           0       -6.246012   -1.067826   -0.522303
      6          1           0       -5.562021   -0.488062    0.985370
      7          6           0       -4.141623    0.609347   -1.138602
      8          1           0       -3.236605    0.871294   -1.678299
      9          1           0       -4.265869    1.324102   -0.328628
     10          1           0       -4.979037    0.736282   -1.816119
     11          6           0       -2.534334   -0.130379    1.282392
     12          8           0       -1.480848    0.475768    1.334749
     13          7           0       -1.643263   -1.242204   -0.656922
     14          1           0       -1.337297   -2.201994   -0.684127
     15          1           0       -1.864497   -0.991824   -1.609029
     16         29           0       -0.116469    0.004635   -0.068773
     17          1           0        3.587807   -2.528147   -0.888975
     18          1           0        4.475300   -2.434385    1.413335
     19          1           0        5.358782   -0.967561    1.005769
     20          6           0        4.912610   -1.861159    0.596485
     21          6           0        3.877777   -1.558807   -0.484895
     22          1           0        4.751156    0.270478   -1.255176
     23          6           0        4.453641   -0.712533   -1.612915
     24          1           0        3.749083   -0.573195   -2.426442
     25          8           0        3.606542    0.803425    1.263911
     26          6           0        2.559082   -1.023276    0.067938
     27          1           0        5.702280   -2.465018    0.161484
     28          7           0        1.510120   -0.872168   -0.958776
     29          6           0        2.500837    0.275919    0.852024
     30          8           0        1.414203    0.767080    1.094501
     31          1           0        3.429463    1.596201    1.779795
     32          1           0        5.334346   -1.194043   -2.024507
     33         17           0       -0.330888    1.862091   -1.617498
     34          1           0       -4.064681   -1.501253   -1.456485
     35          1           0       -2.989579   -2.082223    0.707992
     36          8           0       -3.464021    0.024306    2.173030
     37          1           0       -3.195723    0.666841    2.836233
     38          1           0        2.165281   -1.751304    0.773220
     39          1           0        1.790727   -0.218193   -1.676043
     40          1           0        1.360453   -1.760737   -1.415437
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545591   0.000000
     3  C    2.557085   1.524365   0.000000
     4  H    2.761153   2.170327   1.085890   0.000000
     5  H    3.480259   2.141444   1.085184   1.755204   0.000000
     6  H    2.903953   2.175466   1.083484   1.759067   1.754152
     7  C    2.553868   1.524803   2.522501   3.472916   2.760650
     8  H    2.776260   2.187699   3.483332   4.328427   3.762053
     9  H    2.890084   2.167992   2.769938   3.771087   3.111237
    10  H    3.483027   2.148510   2.761949   3.758884   2.556168
    11  C    1.508490   2.563859   3.247063   3.584175   4.232291
    12  O    2.394821   3.525723   4.407130   4.783114   5.342108
    13  N    1.477491   2.513464   3.841946   4.027937   4.608019
    14  H    2.045705   3.108182   4.275480   4.218646   5.040636
    15  H    2.061161   2.473482   3.951036   4.279082   4.514912
    16  Cu   2.966473   4.124019   5.413019   5.727044   6.239164
    17  H    6.668691   7.900264   9.149454   9.084117   9.948417
    18  H    7.530381   8.977082  10.035993   9.896992  10.980015
    19  H    8.242147   9.617266  10.793128  10.815709  11.705397
    20  C    7.798807   9.172679  10.344868  10.296151  11.242594
    21  C    6.768032   8.033414   9.306739   9.331775  10.135757
    22  H    7.858152   8.961951  10.345650  10.572112  11.102516
    23  C    7.529494   8.633475  10.018612  10.168051  10.760959
    24  H    7.117405   8.080506   9.521505   9.726296  10.186870
    25  O    6.817245   8.115320   9.283436   9.494893  10.186509
    26  C    5.404008   6.717110   7.959291   8.033945   8.824967
    27  H    8.647451   9.989458  11.177621  11.090525  12.049125
    28  N    4.511521   5.641838   7.002952   7.166508   7.770867
    29  C    5.564457   6.869054   8.059237   8.258494   8.955545
    30  O    4.747030   6.005040   7.142379   7.424717   8.041134
    31  H    7.020542   8.279859   9.390340   9.663451  10.296189
    32  H    8.473881   9.567565  10.951043  11.056038  11.678067
    33  Cl   4.311712   4.751336   6.158381   6.810439   6.691231
    34  H    2.091008   1.087753   2.115867   2.472472   2.412211
    35  H    1.085116   2.146502   2.640013   2.397644   3.625877
    36  O    2.371429   2.981495   3.038873   3.349505   4.024555
    37  H    3.212702   3.865665   3.924373   4.264178   4.857273
    38  H    5.077724   6.503238   7.612753   7.559753   8.537879
    39  H    5.081627   6.036934   7.476855   7.751242   8.163465
    40  H    4.545653   5.619216   6.964067   7.025398   7.690002
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.780844   0.000000
     8  H    3.788210   1.085793   0.000000
     9  H    2.586607   1.087368   1.756710   0.000000
    10  H    3.112432   1.084622   1.753080   1.751220   0.000000
    11  C    3.063175   2.998630   3.203471   2.776529   4.040847
    12  O    4.207969   3.635249   3.509642   3.353034   4.715206
    13  N    4.315382   3.146754   2.837045   3.683988   4.047905
    14  H    4.855211   3.996802   3.747112   4.597420   4.814265
    15  H    4.544927   2.823181   2.314885   3.573448   3.567856
    16  Cu   5.568483   4.208571   3.616203   4.361885   5.218533
    17  H    9.560045   8.345674   7.664975   8.765503   9.214494
    18  H   10.233237   9.488311   8.941991   9.673092  10.481746
    19  H   10.931343   9.866238   9.190555   9.983298  10.850651
    20  C   10.571401   9.544268   8.891044   9.759416  10.507713
    21  C    9.613425   8.333006   7.612098   8.640287   9.245688
    22  H   10.580975   8.899996   8.021492   9.125533   9.757473
    23  C   10.349635   8.709242   7.851921   9.045835   9.545458
    24  H    9.916872   8.082089   7.172594   8.499412   8.846880
    25  O    9.263264   8.114419   7.449152   8.048735   9.121582
    26  C    8.190265   7.001474   6.342612   7.228236   7.966740
    27  H   11.466107  10.394439   9.716967  10.675282  11.324741
    28  N    7.344550   5.845461   5.107717   6.211500   6.740275
    29  C    8.100069   6.942336   6.298829   6.948448   7.954837
    30  O    7.089075   5.989894   5.415653   5.882073   7.024683
    31  H    9.264019   8.173877   7.544559   7.983584   9.185473
    32  H   11.326455   9.686642   8.823077  10.068823  10.494543
    33  Cl   6.297848   4.039853   3.070598   4.175488   4.786667
    34  H    3.038295   2.135790   2.522675   3.048798   2.443756
    35  H    3.039037   3.461454   3.805085   3.782400   4.274699
    36  O    2.464682   3.430498   3.949916   2.930993   4.326140
    37  H    3.218519   4.086239   4.519344   3.404930   4.982912
    38  H    7.832750   7.000341   6.486011   7.213313   7.995876
    39  H    7.824247   6.013854   5.144031   6.393477   6.838153
    40  H    7.436681   5.997231   5.303738   6.507910   6.825305
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216548   0.000000
    13  N    2.406471   2.635254   0.000000
    14  H    3.097044   3.356617   1.007746   0.000000
    15  H    3.090483   3.311623   1.009030   1.611799   0.000000
    16  Cu   2.773076   2.013299   2.057092   2.595822   2.533953
    17  H    6.924214   6.297596   5.391808   4.940140   5.710200
    18  H    7.379740   6.629545   6.568415   6.183821   7.169986
    19  H    7.942209   6.997997   7.201986   7.015486   7.682025
    20  C    7.676135   6.847085   6.703253   6.388855   7.179778
    21  C    6.802858   6.013773   5.532785   5.258362   5.878678
    22  H    7.725174   6.751869   6.598083   6.596095   6.744292
    23  C    7.586403   6.731935   6.194086   6.051124   6.324308
    24  H    7.309779   6.526795   5.714557   5.617820   5.688206
    25  O    6.211497   5.098422   5.952701   6.104829   6.434980
    26  C    5.311784   4.491434   4.270017   4.139654   4.730883
    27  H    8.634165   7.849975   7.491466   7.095061   7.909559
    28  N    4.683022   4.002884   3.189336   3.154624   3.438776
    29  C    5.069837   4.015816   4.664244   4.819863   5.169147
    30  O    4.053601   2.919572   4.056205   4.421500   4.599205
    31  H    6.228593   5.056143   6.302910   6.574131   6.797647
    32  H    8.601343   7.779443   7.110530   6.879201   7.213657
    33  Cl   4.151443   3.458333   3.504523   4.289619   3.239886
    34  H    3.423844   4.286700   2.563138   2.919966   2.263537
    35  H    2.084917   3.035196   2.093129   2.163880   2.797028
    36  O    1.296719   2.199888   3.595530   4.200323   4.230244
    37  H    1.867462   2.287304   4.272788   4.906821   4.927848
    38  H    4.997303   4.309225   4.099938   3.820345   4.742471
    39  H    5.240821   4.499961   3.725519   3.834566   3.736797
    40  H    5.010561   4.542958   3.141103   2.829731   3.320995
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.561730   0.000000
    18  H    5.406460   2.469224   0.000000
    19  H    5.663760   3.026852   1.760177   0.000000
    20  C    5.405127   2.099182   1.089529   1.079398   0.000000
    21  C    4.309467   1.089487   2.174154   2.182894   1.526983
    22  H    5.017170   3.052832   3.809637   2.648363   2.828178
    23  C    4.876947   2.137804   3.481872   2.782414   2.532082
    24  H    4.564535   2.492318   4.328430   3.811395   3.485790
    25  O    4.034219   3.966691   3.355664   2.504671   3.041592
    26  C    2.869471   2.058784   2.733719   2.953126   2.553528
    27  H    6.325350   2.361873   1.753155   1.753050   1.085104
    28  N    2.051019   2.657804   4.106060   4.322122   3.869610
    29  C    2.787786   3.474962   3.399901   3.120534   3.232499
    30  O    2.068208   4.417833   4.440873   4.310053   4.403920
    31  H    4.303942   4.915044   4.180155   3.300647   3.943766
    32  H    5.913806   2.473796   3.754354   3.038827   2.737244
    33  Cl   2.427894   5.929680   7.123560   6.874649   6.801366
    34  H    4.447676   7.741909   9.057477   9.754444   9.216072
    35  H    3.634983   6.783153   7.506394   8.427709   7.906067
    36  O    4.028917   8.100566   8.345965   8.954784   8.729744
    37  H    4.284785   8.372658   8.395644   8.899518   8.783640
    38  H    2.999776   2.321628   2.492496   3.296480   2.755199
    39  H    2.504069   3.030653   4.654321   4.526001   4.196412
    40  H    2.666709   2.413956   4.261223   4.741097   4.083593
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.168504   0.000000
    23  C    1.523230   1.087568   0.000000
    24  H    2.181192   1.757213   1.085193   0.000000
    25  O    2.951615   2.817796   3.360333   3.941333   0.000000
    26  C    1.526884   2.868732   2.551702   2.800108   2.421645
    27  H    2.137250   3.224051   2.789049   3.753842   4.036110
    28  N    2.510346   3.449320   3.019552   2.693767   3.484672
    29  C    2.655096   3.082898   3.296423   3.609356   1.292478
    30  O    3.738106   4.111308   4.330998   4.432273   2.199175
    31  H    3.909461   3.565875   4.229619   4.743508   0.962283
    32  H    2.150594   1.754082   1.084851   1.749303   4.217687
    33  Cl   5.540595   5.337759   5.433270   4.819872   4.992659
    34  H    8.001871   8.994361   8.556188   7.928241   8.459300
    35  H    6.989815   8.325155   7.916071   7.583627   7.221137
    36  O    7.966982   8.905186   8.807138   8.575606   7.171219
    37  H    8.125134   8.947045   8.956024   8.801350   6.982955
    38  H    2.133670   3.858593   3.465440   3.759548   2.973995
    39  H    2.751701   3.029863   2.709145   2.127036   3.603362
    40  H    2.691394   3.955803   3.271931   2.852707   4.335752
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.459345   0.000000
    28  N    1.475566   4.622376   0.000000
    29  C    1.518582   4.270693   2.361910   0.000000
    30  O    2.360075   5.450191   2.629122   1.216885   0.000000
    31  H    3.248028   4.927285   4.156501   1.861788   2.284369
    32  H    3.479882   2.555252   3.982975   4.296975   5.379753
    33  Cl   4.417914   7.634642   3.361458   4.078375   3.405779
    34  H    6.813704   9.946869   5.632217   7.182867   6.455311
    35  H    5.684951   8.717432   4.948701   5.977143   5.259393
    36  O    6.465803   9.708972   5.945919   6.114564   5.050941
    37  H    6.605886   9.804962   6.238237   6.044890   4.929005
    38  H    1.087440   3.659778   2.049860   2.056316   2.647564
    39  H    2.068815   4.870829   1.010394   2.671989   2.964532
    40  H    2.044739   4.672703   1.010194   3.254199   3.562658
                   31         32         33         34         35
    31  H    0.000000
    32  H    5.087903   0.000000
    33  Cl   5.074695   6.449844   0.000000
    34  H    8.730975   9.421185   5.027845   0.000000
    35  H    7.475538   8.805858   5.294729   2.485626   0.000000
    36  O    7.081356   9.824203   5.249960   3.982650   2.609386
    37  H    6.772950   9.992585   5.428778   4.887039   3.482708
    38  H    3.717141   4.263894   5.000301   6.621672   5.165883
    39  H    4.233238   3.692011   2.971912   5.998354   5.657699
    40  H    5.075366   4.060041   4.003292   5.431492   4.851297
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961600   0.000000
    38  H    6.066408   6.232480   0.000000
    39  H    6.518170   6.782964   2.913693   0.000000
    40  H    6.272083   6.687942   2.331964   1.622495   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 7.24D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.711492    0.656171    0.884900
      2          6           0       -3.983698   -0.205316    1.052776
      3          6           0       -5.262100    0.624894    1.064073
      4          1           0       -5.202867    1.433484    1.786452
      5          1           0       -6.096469   -0.010573    1.342700
      6          1           0       -5.476860    1.051234    0.091421
      7          6           0       -4.059515   -1.340701    0.037799
      8          1           0       -3.155238   -1.941094    0.010299
      9          1           0       -4.236708   -0.958138   -0.964508
     10          1           0       -4.885555   -1.998311    0.286016
     11          6           0       -2.477413    1.144059   -0.523190
     12          8           0       -1.455285    0.906323   -1.138597
     13          7           0       -1.488719   -0.052417    1.315841
     14          1           0       -1.137198    0.371456    2.159830
     15          1           0       -1.698709   -1.011051    1.550505
     16         29           0       -0.037016   -0.116003   -0.140230
     17          1           0        3.801302    0.338091    2.282680
     18          1           0        4.628087    2.329336    1.079170
     19          1           0        5.450791    1.283138   -0.072720
     20          6           0        5.057235    1.338933    0.930824
     21          6           0        4.035421    0.242467    1.222950
     22          1           0        4.839587   -1.293723   -0.079296
     23          6           0        4.597470   -1.150730    0.971292
     24          1           0        3.906766   -1.934522    1.264958
     25          8           0        3.611189    0.685987   -1.664150
     26          6           0        2.680065    0.482444    0.562045
     27          1           0        5.884718    1.235546    1.625110
     28          7           0        1.649980   -0.495041    0.962972
     29          6           0        2.541795    0.569127   -0.947743
     30          8           0        1.427690    0.555176   -1.437011
     31          1           0        3.384581    0.772110   -2.595397
     32          1           0        5.509522   -1.290637    1.541808
     33         17           0       -0.301846   -2.352696   -1.046728
     34          1           0       -3.875394   -0.636239    2.045642
     35          1           0       -2.826098    1.548045    1.492273
     36          8           0       -3.434392    1.860236   -1.025942
     37          1           0       -3.212672    2.146380   -1.916805
     38          1           0        2.304345    1.446442    0.896809
     39          1           0        1.916450   -1.434950    0.705175
     40          1           0        1.553409   -0.483760    1.968476
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6777692      0.1657295      0.1614754
 Leave Link  202 at Thu Jul 29 19:00:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2153.7710010741 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.70D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     165
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    367.468 Ang**2
 GePol: Cavity volume                                =    401.505 Ang**3
 Leave Link  301 at Thu Jul 29 19:00:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.98D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 19:00:13 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 19:00:13 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.959800    0.280681    0.000436   -0.001497 Ang=  32.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75248299845    
 Leave Link  401 at Thu Jul 29 19:00:19 2021, MaxMem=  4294967296 cpu:        93.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for    988.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.73D-15 for   1910    655.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    640.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.83D-06 for   2248   2176.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    138.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.37D-15 for   1952    483.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.78D-15 for    342.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.15D-16 for   2755   2569.
 E= -2904.89419106515    
 DIIS: error= 9.00D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.89419106515     IErMin= 1 ErrMin= 9.00D-03
 ErrMax= 9.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-01 BMatP= 5.08D-01
 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.76D-03 MaxDP=9.39D-01              OVMax= 9.87D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.43D-03    CP:  9.34D-01
 E= -2905.08836922616     Delta-E=       -0.194178161013 Rises=F Damp=F
 DIIS: error= 1.97D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.08836922616     IErMin= 2 ErrMin= 1.97D-03
 ErrMax= 1.97D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 5.08D-01
 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02
 Coeff-Com: -0.110D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.01D-04 MaxDP=1.73D-01 DE=-1.94D-01 OVMax= 2.09D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.90D-04    CP:  9.27D-01  1.10D+00
 E= -2905.09425946260     Delta-E=       -0.005890236440 Rises=F Damp=F
 DIIS: error= 6.56D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09425946260     IErMin= 3 ErrMin= 6.56D-04
 ErrMax= 6.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-03 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.56D-03
 Coeff-Com: -0.547D-01 0.425D+00 0.630D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.544D-01 0.422D+00 0.632D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.84D-04 MaxDP=4.39D-02 DE=-5.89D-03 OVMax= 6.09D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  9.29D-01  1.10D+00  9.05D-01
 E= -2905.09492265805     Delta-E=       -0.000663195453 Rises=F Damp=F
 DIIS: error= 3.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09492265805     IErMin= 4 ErrMin= 3.03D-04
 ErrMax= 3.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 3.66D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.03D-03
 Coeff-Com: -0.158D-02-0.340D-01 0.258D+00 0.778D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.157D-02-0.339D-01 0.257D+00 0.778D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.50D-05 MaxDP=3.63D-03 DE=-6.63D-04 OVMax= 3.02D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.52D-05    CP:  9.29D-01  1.10D+00  9.62D-01  1.06D+00
 E= -2905.09503300536     Delta-E=       -0.000110347310 Rises=F Damp=F
 DIIS: error= 1.62D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09503300536     IErMin= 5 ErrMin= 1.62D-04
 ErrMax= 1.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 5.55D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03
 Coeff-Com:  0.232D-02-0.414D-01 0.865D-01 0.383D+00 0.570D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.231D-02-0.413D-01 0.863D-01 0.382D+00 0.570D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.91D-05 MaxDP=6.26D-03 DE=-1.10D-04 OVMax= 9.76D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.99D-05    CP:  9.29D-01  1.10D+00  9.91D-01  1.01D+00  8.94D-01
 E= -2905.09505165581     Delta-E=       -0.000018650452 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09505165581     IErMin= 6 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 7.07D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.816D-03-0.899D-02-0.765D-03 0.367D-01 0.170D+00 0.803D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.815D-03-0.897D-02-0.763D-03 0.366D-01 0.169D+00 0.803D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.38D-06 MaxDP=8.93D-04 DE=-1.87D-05 OVMax= 1.26D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.42D-06    CP:  9.29D-01  1.10D+00  9.93D-01  1.03D+00  8.82D-01
                    CP:  9.50D-01
 E= -2905.09505950970     Delta-E=       -0.000007853884 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09505950970     IErMin= 7 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 8.32D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com: -0.114D-03 0.525D-02-0.209D-01-0.728D-01-0.635D-01 0.346D+00
 Coeff-Com:  0.806D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.114D-03 0.524D-02-0.209D-01-0.727D-01-0.634D-01 0.345D+00
 Coeff:      0.807D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.29D-06 MaxDP=6.52D-04 DE=-7.85D-06 OVMax= 1.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  9.29D-01  1.10D+00  9.93D-01  1.04D+00  9.20D-01
                    CP:  1.03D+00  1.22D+00
 E= -2905.09506669927     Delta-E=       -0.000007189568 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09506669927     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 5.48D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com: -0.610D-03 0.885D-02-0.105D-01-0.624D-01-0.137D+00-0.321D+00
 Coeff-Com:  0.315D+00 0.121D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.609D-03 0.884D-02-0.105D-01-0.624D-01-0.136D+00-0.320D+00
 Coeff:      0.315D+00 0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=6.95D-06 MaxDP=7.50D-04 DE=-7.19D-06 OVMax= 2.30D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  9.29D-01  1.10D+00  9.94D-01  1.05D+00  9.42D-01
                    CP:  1.13D+00  1.57D+00  2.26D+00
 E= -2905.09507687827     Delta-E=       -0.000010179009 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09507687827     IErMin= 9 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 3.95D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03
 Coeff-Com: -0.284D-03-0.705D-03 0.210D-01 0.523D-01-0.110D-01-0.705D+00
 Coeff-Com: -0.792D+00 0.830D+00 0.161D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.284D-03-0.704D-03 0.210D-01 0.523D-01-0.110D-01-0.705D+00
 Coeff:     -0.791D+00 0.830D+00 0.160D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.41D-03 DE=-1.02D-05 OVMax= 4.55D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.91D-06    CP:  9.29D-01  1.10D+00  9.94D-01  1.06D+00  9.57D-01
                    CP:  1.17D+00  2.31D+00  3.00D+00  2.36D+00
 E= -2905.09509122339     Delta-E=       -0.000014345116 Rises=F Damp=F
 DIIS: error= 5.87D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09509122339     IErMin=10 ErrMin= 5.87D-05
 ErrMax= 5.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-03-0.863D-02 0.195D-01 0.815D-01 0.120D+00-0.693D-01
 Coeff-Com: -0.578D+00-0.766D+00 0.849D+00 0.135D+01
 Coeff:      0.442D-03-0.863D-02 0.195D-01 0.815D-01 0.120D+00-0.693D-01
 Coeff:     -0.578D+00-0.766D+00 0.849D+00 0.135D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.40D-03 DE=-1.43D-05 OVMax= 4.59D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.33D-06    CP:  9.29D-01  1.10D+00  9.92D-01  1.06D+00  9.47D-01
                    CP:  1.14D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2905.09509780761     Delta-E=       -0.000006584215 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09509780761     IErMin=11 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.176D-02-0.325D-03 0.632D-02 0.244D-01 0.142D+00
 Coeff-Com:  0.667D-01-0.362D+00-0.202D+00 0.332D+00 0.994D+00
 Coeff:      0.159D-03-0.176D-02-0.325D-03 0.632D-02 0.244D-01 0.142D+00
 Coeff:      0.667D-01-0.362D+00-0.202D+00 0.332D+00 0.994D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=3.53D-04 DE=-6.58D-06 OVMax= 1.18D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.53D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.38D+00
 E= -2905.09509825167     Delta-E=       -0.000000444060 Rises=F Damp=F
 DIIS: error= 2.47D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09509825167     IErMin=12 ErrMin= 2.47D-06
 ErrMax= 2.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-04 0.762D-03-0.305D-02-0.104D-01-0.990D-02 0.540D-01
 Coeff-Com:  0.117D+00-0.179D-01-0.181D+00-0.104D+00 0.345D+00 0.809D+00
 Coeff:     -0.187D-04 0.762D-03-0.305D-02-0.104D-01-0.990D-02 0.540D-01
 Coeff:      0.117D+00-0.179D-01-0.181D+00-0.104D+00 0.345D+00 0.809D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.80D-07 MaxDP=1.33D-04 DE=-4.44D-07 OVMax= 1.98D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.58D-07    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.56D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.48D+00  1.10D+00
 E= -2905.09509827577     Delta-E=       -0.000000024106 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09509827577     IErMin=13 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 2.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-04 0.471D-03-0.923D-03-0.418D-02-0.577D-02-0.346D-02
 Coeff-Com:  0.327D-01 0.341D-01-0.207D-01-0.898D-01-0.131D-01 0.297D+00
 Coeff-Com:  0.774D+00
 Coeff:     -0.260D-04 0.471D-03-0.923D-03-0.418D-02-0.577D-02-0.346D-02
 Coeff:      0.327D-01 0.341D-01-0.207D-01-0.898D-01-0.131D-01 0.297D+00
 Coeff:      0.774D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=4.11D-05 DE=-2.41D-08 OVMax= 5.84D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.52D+00  1.17D+00  1.19D+00
 E= -2905.09509828020     Delta-E=       -0.000000004433 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09509828020     IErMin=14 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 6.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.577D-05 0.364D-04 0.176D-03 0.290D-03-0.255D-03-0.104D-01
 Coeff-Com: -0.832D-02 0.142D-01 0.250D-01-0.173D-01-0.573D-01-0.235D-01
 Coeff-Com:  0.301D+00 0.777D+00
 Coeff:     -0.577D-05 0.364D-04 0.176D-03 0.290D-03-0.255D-03-0.104D-01
 Coeff:     -0.832D-02 0.142D-01 0.250D-01-0.173D-01-0.573D-01-0.235D-01
 Coeff:      0.301D+00 0.777D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=3.15D-05 DE=-4.43D-09 OVMax= 3.34D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.53D+00  1.21D+00  1.25D+00  1.01D+00
 E= -2905.09509828266     Delta-E=       -0.000000002455 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09509828266     IErMin=15 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.799D-05-0.163D-03 0.372D-03 0.160D-02 0.193D-02-0.108D-02
 Coeff-Com: -0.141D-01-0.831D-02 0.130D-01 0.281D-01-0.754D-02-0.116D+00
 Coeff-Com: -0.220D+00 0.192D+00 0.113D+01
 Coeff:      0.799D-05-0.163D-03 0.372D-03 0.160D-02 0.193D-02-0.108D-02
 Coeff:     -0.141D-01-0.831D-02 0.130D-01 0.281D-01-0.754D-02-0.116D+00
 Coeff:     -0.220D+00 0.192D+00 0.113D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.04D-05 DE=-2.45D-09 OVMax= 4.47D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.98D-08    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.53D+00  1.22D+00  1.29D+00  1.15D+00  1.88D+00
 E= -2905.09509828550     Delta-E=       -0.000000002845 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09509828550     IErMin=16 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-10 BMatP= 1.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05-0.104D-04-0.141D-03-0.302D-03-0.424D-04 0.689D-02
 Coeff-Com:  0.774D-02-0.105D-01-0.174D-01 0.114D-01 0.378D-01 0.113D-01
 Coeff-Com: -0.226D+00-0.612D+00-0.827D-01 0.187D+01
 Coeff:      0.299D-05-0.104D-04-0.141D-03-0.302D-03-0.424D-04 0.689D-02
 Coeff:      0.774D-02-0.105D-01-0.174D-01 0.114D-01 0.378D-01 0.113D-01
 Coeff:     -0.226D+00-0.612D+00-0.827D-01 0.187D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=2.49D-05 DE=-2.84D-09 OVMax= 8.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.54D+00  1.22D+00  1.38D+00  1.46D+00  3.00D+00
                    CP:  2.23D+00
 E= -2905.09509828992     Delta-E=       -0.000000004420 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09509828992     IErMin=17 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-10 BMatP= 9.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-05 0.124D-03-0.350D-03-0.137D-02-0.146D-02 0.363D-02
 Coeff-Com:  0.132D-01 0.418D-02-0.177D-01-0.182D-01 0.181D-01 0.101D+00
 Coeff-Com:  0.119D+00-0.366D+00-0.996D+00 0.723D+00 0.142D+01
 Coeff:     -0.501D-05 0.124D-03-0.350D-03-0.137D-02-0.146D-02 0.363D-02
 Coeff:      0.132D-01 0.418D-02-0.177D-01-0.182D-01 0.181D-01 0.101D+00
 Coeff:      0.119D+00-0.366D+00-0.996D+00 0.723D+00 0.142D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.41D-07 MaxDP=2.77D-05 DE=-4.42D-09 OVMax= 8.79D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.54D+00  1.22D+00  1.45D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00
 E= -2905.09509829305     Delta-E=       -0.000000003129 Rises=F Damp=F
 DIIS: error= 6.36D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09509829305     IErMin=18 ErrMin= 6.36D-07
 ErrMax= 6.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 5.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.309D-04-0.142D-04-0.156D-03-0.282D-03-0.233D-02
 Coeff-Com: -0.300D-02 0.876D-02 0.319D-02-0.911D-02-0.146D-01 0.238D-01
 Coeff-Com:  0.171D+00 0.269D+00-0.212D+00-0.957D+00 0.313D+00 0.141D+01
 Coeff:     -0.237D-05 0.309D-04-0.142D-04-0.156D-03-0.282D-03-0.233D-02
 Coeff:     -0.300D-02 0.876D-02 0.319D-02-0.911D-02-0.146D-01 0.238D-01
 Coeff:      0.171D+00 0.269D+00-0.212D+00-0.957D+00 0.313D+00 0.141D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.40D-05 DE=-3.13D-09 OVMax= 7.08D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.21D-08    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.53D+00  1.22D+00  1.46D+00  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.92D+00
 E= -2905.09509829416     Delta-E=       -0.000000001110 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09509829416     IErMin=19 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-11 BMatP= 2.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-05-0.302D-04 0.899D-04 0.360D-03 0.334D-03-0.943D-03
 Coeff-Com: -0.410D-02-0.220D-03 0.444D-02 0.531D-02-0.616D-02-0.299D-01
 Coeff-Com: -0.284D-01 0.130D+00 0.305D+00-0.277D+00-0.472D+00 0.104D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.107D-05-0.302D-04 0.899D-04 0.360D-03 0.334D-03-0.943D-03
 Coeff:     -0.410D-02-0.220D-03 0.444D-02 0.531D-02-0.616D-02-0.299D-01
 Coeff:     -0.284D-01 0.130D+00 0.305D+00-0.277D+00-0.472D+00 0.104D+00
 Coeff:      0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.64D-08 MaxDP=1.34D-05 DE=-1.11D-09 OVMax= 2.85D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  9.29D-01  1.10D+00  9.93D-01  1.06D+00  9.55D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  2.52D+00
                    CP:  1.53D+00  1.22D+00  1.49D+00  1.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.23D+00  1.67D+00
 E= -2905.09509829433     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09509829433     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 5.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.678D-06-0.125D-04 0.247D-04 0.115D-03 0.120D-03 0.125D-03
 Coeff-Com: -0.529D-04-0.187D-02 0.579D-03 0.263D-02 0.958D-03-0.113D-01
 Coeff-Com: -0.382D-01-0.332D-01 0.861D-01 0.156D+00-0.134D+00-0.265D+00
 Coeff-Com:  0.179D+00 0.106D+01
 Coeff:      0.678D-06-0.125D-04 0.247D-04 0.115D-03 0.120D-03 0.125D-03
 Coeff:     -0.529D-04-0.187D-02 0.579D-03 0.263D-02 0.958D-03-0.113D-01
 Coeff:     -0.382D-01-0.332D-01 0.861D-01 0.156D+00-0.134D+00-0.265D+00
 Coeff:      0.179D+00 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=6.12D-06 DE=-1.70D-10 OVMax= 6.11D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09509829437     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 8.75D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09509829437     IErMin=20 ErrMin= 8.75D-08
 ErrMax= 8.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.454D-05-0.193D-04-0.705D-04-0.511D-04 0.273D-03 0.109D-02
 Coeff-Com: -0.484D-03-0.859D-03-0.103D-02 0.203D-02 0.578D-02 0.167D-02
 Coeff-Com: -0.376D-01-0.635D-01 0.854D-01 0.104D+00-0.485D-01-0.314D+00
 Coeff-Com:  0.864D-01 0.118D+01
 Coeff:      0.454D-05-0.193D-04-0.705D-04-0.511D-04 0.273D-03 0.109D-02
 Coeff:     -0.484D-03-0.859D-03-0.103D-02 0.203D-02 0.578D-02 0.167D-02
 Coeff:     -0.376D-01-0.635D-01 0.854D-01 0.104D+00-0.485D-01-0.314D+00
 Coeff:      0.864D-01 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=2.97D-06 DE=-4.00D-11 OVMax= 2.88D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.96D-08    CP:  1.00D+00
 E= -2905.09509829454     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 8.23D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09509829454     IErMin=20 ErrMin= 8.23D-08
 ErrMax= 8.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-12 BMatP= 7.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-05-0.807D-05 0.133D-04-0.381D-04-0.156D-03 0.302D-03
 Coeff-Com:  0.662D-04-0.605D-03 0.173D-03 0.381D-02 0.122D-01 0.106D-01
 Coeff-Com: -0.306D-01-0.551D-01 0.526D-01 0.104D+00-0.978D-01-0.434D+00
 Coeff-Com:  0.675D-01 0.137D+01
 Coeff:     -0.184D-05-0.807D-05 0.133D-04-0.381D-04-0.156D-03 0.302D-03
 Coeff:      0.662D-04-0.605D-03 0.173D-03 0.381D-02 0.122D-01 0.106D-01
 Coeff:     -0.306D-01-0.551D-01 0.526D-01 0.104D+00-0.978D-01-0.434D+00
 Coeff:      0.675D-01 0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.05D-06 DE=-1.66D-10 OVMax= 3.23D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.63D+00
 E= -2905.09509829456     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 6.95D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09509829456     IErMin=20 ErrMin= 6.95D-08
 ErrMax= 6.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 4.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-05-0.122D-04 0.126D-04-0.256D-03 0.288D-03-0.136D-03
 Coeff-Com:  0.405D-03-0.470D-03-0.184D-02-0.209D-02 0.983D-02 0.234D-01
 Coeff-Com: -0.164D-01-0.485D-01 0.577D-02 0.138D+00 0.173D-01-0.588D+00
 Coeff-Com: -0.647D-01 0.153D+01
 Coeff:      0.419D-05-0.122D-04 0.126D-04-0.256D-03 0.288D-03-0.136D-03
 Coeff:      0.405D-03-0.470D-03-0.184D-02-0.209D-02 0.983D-02 0.234D-01
 Coeff:     -0.164D-01-0.485D-01 0.577D-02 0.138D+00 0.173D-01-0.588D+00
 Coeff:     -0.647D-01 0.153D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=2.48D-06 DE=-1.91D-11 OVMax= 3.43D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.29D-09    CP:  1.00D+00  1.91D+00  2.06D+00
 E= -2905.09509829452     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 5.68D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09509829456     IErMin=20 ErrMin= 5.68D-08
 ErrMax= 5.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-12 BMatP= 3.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-04 0.116D-03 0.246D-03-0.306D-03-0.339D-03 0.758D-03
 Coeff-Com: -0.626D-05-0.417D-02-0.146D-01-0.146D-01 0.341D-01 0.768D-01
 Coeff-Com: -0.740D-01-0.125D+00 0.137D+00 0.510D+00-0.262D+00-0.149D+01
 Coeff-Com:  0.502D+00 0.173D+01
 Coeff:     -0.283D-04 0.116D-03 0.246D-03-0.306D-03-0.339D-03 0.758D-03
 Coeff:     -0.626D-05-0.417D-02-0.146D-01-0.146D-01 0.341D-01 0.768D-01
 Coeff:     -0.740D-01-0.125D+00 0.137D+00 0.510D+00-0.262D+00-0.149D+01
 Coeff:      0.502D+00 0.173D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=3.54D-06 DE= 3.46D-11 OVMax= 5.29D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.29D-09    CP:  1.00D+00  2.27D+00  3.00D+00  2.45D+00
 E= -2905.09509829460     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09509829460     IErMin=20 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 2.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.302D-03-0.478D-03 0.974D-04 0.198D-04 0.631D-03
 Coeff-Com: -0.682D-03-0.559D-02-0.130D-01-0.154D-02 0.391D-01 0.334D-02
 Coeff-Com: -0.385D-01-0.436D-01 0.135D+00 0.295D+00-0.361D+00-0.901D+00
 Coeff-Com:  0.367D+00 0.153D+01
 Coeff:      0.195D-04 0.302D-03-0.478D-03 0.974D-04 0.198D-04 0.631D-03
 Coeff:     -0.682D-03-0.559D-02-0.130D-01-0.154D-02 0.391D-01 0.334D-02
 Coeff:     -0.385D-01-0.436D-01 0.135D+00 0.295D+00-0.361D+00-0.901D+00
 Coeff:      0.367D+00 0.153D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.17D-06 DE=-7.73D-11 OVMax= 5.17D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.61D-09    CP:  1.00D+00  2.75D+00  3.00D+00  3.00D+00  2.84D+00
 E= -2905.09509829458     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09509829460     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-13 BMatP= 1.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.860D-04-0.725D-04 0.788D-04-0.445D-03 0.509D-03 0.248D-02
 Coeff-Com:  0.521D-02-0.296D-02-0.246D-01-0.101D-01 0.472D-01 0.372D-01
 Coeff-Com: -0.113D+00-0.173D+00 0.320D+00 0.534D+00-0.723D+00-0.598D+00
 Coeff-Com:  0.646D+00 0.105D+01
 Coeff:      0.860D-04-0.725D-04 0.788D-04-0.445D-03 0.509D-03 0.248D-02
 Coeff:      0.521D-02-0.296D-02-0.246D-01-0.101D-01 0.472D-01 0.372D-01
 Coeff:     -0.113D+00-0.173D+00 0.320D+00 0.534D+00-0.723D+00-0.598D+00
 Coeff:      0.646D+00 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.26D-06 DE= 2.36D-11 OVMax= 2.83D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.23D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2905.09509829450     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 5.12D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09509829460     IErMin=20 ErrMin= 5.12D-09
 ErrMax= 5.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-14 BMatP= 3.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-03-0.866D-04-0.173D-03 0.115D-03 0.117D-02 0.280D-02
 Coeff-Com: -0.980D-04-0.879D-02-0.615D-02 0.159D-01 0.133D-01-0.329D-01
 Coeff-Com: -0.690D-01 0.592D-01 0.249D+00-0.718D-01-0.309D+00-0.891D-01
 Coeff-Com:  0.365D+00 0.880D+00
 Coeff:      0.108D-03-0.866D-04-0.173D-03 0.115D-03 0.117D-02 0.280D-02
 Coeff:     -0.980D-04-0.879D-02-0.615D-02 0.159D-01 0.133D-01-0.329D-01
 Coeff:     -0.690D-01 0.592D-01 0.249D+00-0.718D-01-0.309D+00-0.891D-01
 Coeff:      0.365D+00 0.880D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.87D-09 MaxDP=5.01D-07 DE= 8.19D-11 OVMax= 8.23D-07

 Error on total polarization charges =  0.01677
 SCF Done:  E(UBHandHLYP) =  -2905.09509829     A.U. after   27 cycles
            NFock= 27  Conv=0.39D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900699638478D+03 PE=-1.118176493118D+04 EE= 3.222199193333D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Thu Jul 29 19:13:02 2021, MaxMem=  4294967296 cpu:     12163.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94808166D+02


 **** Warning!!: The largest beta MO coefficient is  0.95245121D+02

 Leave Link  801 at Thu Jul 29 19:13:02 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 19:13:03 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 19:13:03 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 19:27:25 2021, MaxMem=  4294967296 cpu:     13756.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.64D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.35D+01 5.88D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.75D-01 7.57D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.91D-03 4.62D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.98D-05 6.61D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-07 4.33D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-09 2.98D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.87D-11 4.24D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.69D-13 2.72D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 9.08D-15 5.40D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.67D-16 1.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 20:45:58 2021, MaxMem=  4294967296 cpu:     75381.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul 29 20:46:16 2021, MaxMem=  4294967296 cpu:       289.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 20:46:16 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 20:55:58 2021, MaxMem=  4294967296 cpu:      9309.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 5.50388111D-01 3.84810176D+00 3.27596064D+00
 Polarizability= 2.45651311D+02-1.84566827D+00 2.02023374D+02
                -2.03698931D+00-3.59850970D-02 2.03345382D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000324431   -0.000351143    0.000198566
      2        6          -0.000013293   -0.000111058   -0.000024739
      3        6          -0.000029611   -0.000051566   -0.000042752
      4        1           0.000006414   -0.000013361   -0.000014521
      5        1           0.000020795    0.000062024   -0.000007582
      6        1           0.000007653    0.000001938    0.000006472
      7        6          -0.000013894    0.000181407    0.000025174
      8        1          -0.000034068    0.000042522    0.000025500
      9        1           0.000049012    0.000016863   -0.000004052
     10        1           0.000011426    0.000012476   -0.000028067
     11        6           0.000019129    0.000019355    0.000376975
     12        8          -0.000134802    0.000697669    0.000058073
     13        7           0.000445312   -0.000798265   -0.000075986
     14        1          -0.000182761    0.000035645   -0.000444507
     15        1          -0.000214443    0.000128669    0.000026947
     16       29          -0.000104191    0.000920617   -0.000663000
     17        1           0.000773411    0.001089459   -0.003039450
     18        1           0.000718258    0.001369684   -0.001244382
     19        1           0.000496727    0.002670506    0.000791721
     20        6          -0.002196441   -0.003354615    0.000303970
     21        6           0.001851212   -0.001911059    0.000554244
     22        1           0.000062694   -0.000613531    0.000065013
     23        6           0.001064706    0.002321741    0.001639337
     24        1           0.000953419   -0.000736741   -0.000773443
     25        8           0.002417303   -0.002644926    0.000897265
     26        6          -0.001167015    0.002991823   -0.000823164
     27        1           0.000525893    0.000314297    0.000458670
     28        7          -0.004062957   -0.001532541    0.001840698
     29        6          -0.001785298   -0.001160681    0.000413377
     30        8          -0.000692822    0.001764341   -0.001898544
     31        1           0.000077289   -0.000142122   -0.000257550
     32        1          -0.000365071   -0.000154873   -0.000005011
     33       17           0.000079927   -0.000094446    0.000125033
     34        1           0.000131632   -0.000027005   -0.000124618
     35        1           0.000199545    0.000003928    0.000159921
     36        8           0.000000655    0.000131464   -0.000076279
     37        1          -0.000062072   -0.000107415   -0.000119441
     38        1           0.002503592   -0.000881798    0.001614575
     39        1           0.000397168   -0.001679879   -0.000554723
     40        1          -0.001430001    0.001590598    0.000640279
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004062957 RMS     0.001077476
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 20:55:58 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004784444 RMS     0.000950868
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95087D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.02D-02 DEPred=-1.27D-02 R= 8.03D-01
 TightC=F SS=  1.41D+00  RLast= 1.44D+00 DXNew= 2.4000D+00 4.3326D+00
 Trust test= 8.03D-01 RLast= 1.44D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00009   0.00133   0.00197   0.00213   0.00245
     Eigenvalues ---    0.00272   0.00321   0.00327   0.00371   0.00488
     Eigenvalues ---    0.00580   0.00748   0.00838   0.01179   0.01437
     Eigenvalues ---    0.01677   0.01775   0.02082   0.02133   0.02695
     Eigenvalues ---    0.03006   0.03257   0.03405   0.03517   0.03650
     Eigenvalues ---    0.03855   0.03951   0.04090   0.04334   0.04557
     Eigenvalues ---    0.04596   0.04667   0.04706   0.04763   0.04772
     Eigenvalues ---    0.04813   0.04845   0.04863   0.04888   0.04943
     Eigenvalues ---    0.05006   0.05039   0.05145   0.05249   0.05353
     Eigenvalues ---    0.05553   0.05807   0.06216   0.06319   0.07560
     Eigenvalues ---    0.07997   0.09124   0.09577   0.12444   0.12689
     Eigenvalues ---    0.12736   0.12862   0.13061   0.13307   0.13803
     Eigenvalues ---    0.14092   0.14578   0.15114   0.15200   0.15606
     Eigenvalues ---    0.15814   0.16027   0.16124   0.16982   0.17609
     Eigenvalues ---    0.19066   0.19500   0.19660   0.20383   0.20938
     Eigenvalues ---    0.21176   0.23729   0.24798   0.27502   0.28470
     Eigenvalues ---    0.30248   0.30408   0.31065   0.31306   0.31676
     Eigenvalues ---    0.32073   0.33615   0.34148   0.34586   0.34836
     Eigenvalues ---    0.34924   0.35012   0.35029   0.35201   0.35370
     Eigenvalues ---    0.35396   0.35587   0.35672   0.36017   0.36153
     Eigenvalues ---    0.36194   0.36231   0.36841   0.37364   0.46660
     Eigenvalues ---    0.47020   0.47164   0.47637   0.50039   0.50557
     Eigenvalues ---    0.54907   0.54965   0.79634   0.81361
 RFO step:  Lambda=-3.51273196D-03 EMin= 9.11080298D-05
 Quintic linear search produced a step of  0.19052.
 Iteration  1 RMS(Cart)=  0.10397454 RMS(Int)=  0.00360899
 Iteration  2 RMS(Cart)=  0.00659258 RMS(Int)=  0.00034002
 Iteration  3 RMS(Cart)=  0.00002056 RMS(Int)=  0.00033978
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00033978
 ITry= 1 IFail=0 DXMaxC= 5.15D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92074  -0.00001  -0.00009   0.00035   0.00025   2.92100
    R2        2.85063   0.00011   0.00066   0.00060   0.00118   2.85181
    R3        2.79205   0.00007   0.00011   0.00107   0.00114   2.79320
    R4        2.05057   0.00005  -0.00005  -0.00013  -0.00018   2.05039
    R5        2.88063  -0.00002  -0.00006  -0.00009  -0.00015   2.88048
    R6        2.88146   0.00022  -0.00013   0.00097   0.00084   2.88230
    R7        2.05556   0.00012  -0.00003   0.00035   0.00032   2.05588
    R8        2.05204   0.00001  -0.00001   0.00000  -0.00001   2.05203
    R9        2.05070  -0.00001   0.00001  -0.00005  -0.00004   2.05066
   R10        2.04749   0.00001   0.00000   0.00004   0.00004   2.04753
   R11        2.05185  -0.00003   0.00009  -0.00005   0.00004   2.05189
   R12        2.05483   0.00000  -0.00004  -0.00010  -0.00014   2.05469
   R13        2.04964   0.00001  -0.00004   0.00001  -0.00003   2.04961
   R14        2.29894   0.00012   0.00017  -0.00013   0.00000   2.29894
   R15        2.45044  -0.00009   0.00018   0.00021   0.00039   2.45083
   R16        3.80458   0.00047   0.00219   0.00908   0.01133   3.81591
   R17        1.90436  -0.00008   0.00002  -0.00028  -0.00026   1.90410
   R18        1.90679   0.00005  -0.00007   0.00030   0.00023   1.90702
   R19        3.88734   0.00044  -0.00055  -0.00316  -0.00365   3.88369
   R20        3.87587  -0.00049  -0.00039  -0.00156  -0.00193   3.87393
   R21        3.90835   0.00049   0.00066  -0.02722  -0.02628   3.88207
   R22        4.58805  -0.00016  -0.00573   0.00291  -0.00282   4.58523
   R23        2.05883  -0.00005   0.00146  -0.00263  -0.00116   2.05767
   R24        2.05891  -0.00195   0.00068  -0.00590  -0.00522   2.05369
   R25        2.03977   0.00272  -0.00053   0.00599   0.00546   2.04523
   R26        2.88558  -0.00029   0.00124  -0.00094   0.00030   2.88588
   R27        2.05055   0.00002   0.00002  -0.00004  -0.00002   2.05053
   R28        2.87849   0.00042  -0.00109   0.00344   0.00235   2.88083
   R29        2.88539   0.00347  -0.00069   0.00990   0.00920   2.89460
   R30        2.05521  -0.00052   0.00000  -0.00255  -0.00255   2.05265
   R31        2.05072  -0.00013   0.00006   0.00169   0.00175   2.05246
   R32        2.05007  -0.00022  -0.00006   0.00006   0.00000   2.05007
   R33        2.44243   0.00120   0.00127   0.00274   0.00401   2.44644
   R34        1.81845  -0.00027   0.00008  -0.00054  -0.00047   1.81798
   R35        2.78842   0.00248   0.00408  -0.00611  -0.00225   2.78617
   R36        2.86970  -0.00240  -0.00006  -0.00719  -0.00749   2.86222
   R37        2.05496   0.00073   0.00085   0.00295   0.00380   2.05876
   R38        1.90937  -0.00058  -0.00034  -0.00001  -0.00035   1.90902
   R39        1.90899  -0.00147   0.00055  -0.00340  -0.00285   1.90614
   R40        2.29958   0.00159  -0.00054   0.00012  -0.00037   2.29921
   R41        1.81716  -0.00017   0.00010  -0.00049  -0.00039   1.81677
    A1        1.99258  -0.00010  -0.00085  -0.00155  -0.00238   1.99020
    A2        1.96299  -0.00026  -0.00012  -0.00202  -0.00209   1.96091
    A3        1.88640   0.00021   0.00017   0.00336   0.00351   1.88991
    A4        1.87439   0.00016   0.00033   0.00165   0.00191   1.87629
    A5        1.84734   0.00001   0.00046   0.00040   0.00088   1.84822
    A6        1.89477   0.00000   0.00008  -0.00179  -0.00172   1.89305
    A7        1.96876   0.00009  -0.00006   0.00079   0.00073   1.96949
    A8        1.96455  -0.00009  -0.00071  -0.00080  -0.00151   1.96304
    A9        1.81110  -0.00002   0.00067  -0.00052   0.00014   1.81125
   A10        1.94848  -0.00003   0.00019  -0.00018   0.00001   1.94849
   A11        1.86763   0.00001  -0.00003   0.00071   0.00068   1.86831
   A12        1.89394   0.00004   0.00001   0.00004   0.00006   1.89399
   A13        1.94414   0.00000  -0.00017   0.00002  -0.00015   1.94399
   A14        1.90476  -0.00004   0.00012  -0.00005   0.00007   1.90483
   A15        1.95399  -0.00001  -0.00001  -0.00029  -0.00030   1.95369
   A16        1.88303   0.00003  -0.00003   0.00053   0.00051   1.88353
   A17        1.89125   0.00001   0.00002  -0.00001   0.00001   1.89126
   A18        1.88443   0.00001   0.00007  -0.00018  -0.00011   1.88432
   A19        1.96837   0.00005  -0.00004   0.00006   0.00002   1.96839
   A20        1.93875   0.00001  -0.00029   0.00012  -0.00018   1.93857
   A21        1.91452   0.00001   0.00029  -0.00001   0.00027   1.91479
   A22        1.88274  -0.00005   0.00014  -0.00037  -0.00023   1.88252
   A23        1.88054  -0.00003  -0.00015   0.00001  -0.00014   1.88040
   A24        1.87565   0.00001   0.00006   0.00019   0.00025   1.87590
   A25        2.14048  -0.00009   0.00029   0.00145   0.00167   2.14215
   A26        2.01088  -0.00008  -0.00015  -0.00234  -0.00245   2.00843
   A27        2.13159   0.00017  -0.00014   0.00094   0.00084   2.13243
   A28        2.02667   0.00005  -0.00103  -0.00422  -0.00518   2.02149
   A29        1.90841   0.00004   0.00063  -0.00106  -0.00047   1.90794
   A30        1.92969  -0.00012   0.00032  -0.00201  -0.00171   1.92797
   A31        1.97405  -0.00005   0.00000  -0.00058  -0.00054   1.97351
   A32        1.85191  -0.00008  -0.00029  -0.00079  -0.00106   1.85085
   A33        1.93869   0.00011  -0.00248   0.00917   0.00668   1.94536
   A34        1.85679   0.00010   0.00184  -0.00484  -0.00301   1.85378
   A35        1.40825  -0.00006   0.00041   0.00153   0.00175   1.41000
   A36        2.79340   0.00026  -0.00874   0.00393  -0.00494   2.78846
   A37        1.59398   0.00009  -0.00230   0.00063  -0.00150   1.59247
   A38        1.77809  -0.00004   0.00138   0.00131   0.00272   1.78081
   A39        1.77771   0.00008  -0.00074  -0.00135  -0.00206   1.77565
   A40        2.77503  -0.00012  -0.00674   0.00519  -0.00188   2.77315
   A41        1.78829   0.00009   0.00360  -0.01488  -0.01132   1.77697
   A42        1.38444  -0.00005  -0.00239   0.00222  -0.00065   1.38379
   A43        1.69138  -0.00023   0.00691  -0.00341   0.00357   1.69495
   A44        1.71339   0.00004   0.00325   0.00999   0.01362   1.72701
   A45        1.89356   0.00022   0.00064  -0.00242  -0.00180   1.89176
   A46        1.94240   0.00014  -0.00105   0.00173   0.00065   1.94305
   A47        1.87535  -0.00015  -0.00144   0.00486   0.00338   1.87873
   A48        1.96571  -0.00139   0.00185  -0.01140  -0.00955   1.95616
   A49        1.88799  -0.00002  -0.00092  -0.00062  -0.00152   1.88647
   A50        1.89597   0.00124   0.00076   0.00853   0.00928   1.90525
   A51        1.84093   0.00157  -0.00367   0.02024   0.01662   1.85755
   A52        1.89681  -0.00123   0.00008  -0.00849  -0.00835   1.88846
   A53        1.78900   0.00100  -0.00301   0.02263   0.01967   1.80867
   A54        1.95869  -0.00085   0.00562  -0.01042  -0.00495   1.95374
   A55        1.98050  -0.00285  -0.00305  -0.01524  -0.01845   1.96204
   A56        1.98207   0.00253   0.00288  -0.00323  -0.00056   1.98150
   A57        1.94120  -0.00019   0.00065   0.00151   0.00214   1.94335
   A58        1.96172   0.00102   0.00038   0.00293   0.00329   1.96501
   A59        1.91908  -0.00057  -0.00039  -0.00482  -0.00522   1.91386
   A60        1.88404   0.00016   0.00005   0.00707   0.00708   1.89112
   A61        1.87957   0.00020  -0.00070   0.00183   0.00114   1.88071
   A62        1.87511  -0.00066  -0.00005  -0.00871  -0.00877   1.86634
   A63        1.92801   0.00004   0.00044   0.00124   0.00168   1.92968
   A64        1.98007   0.00478  -0.00750   0.02670   0.01898   1.99906
   A65        2.11780  -0.00415  -0.00932  -0.03330  -0.04273   2.07507
   A66        1.88891  -0.00022   0.00502  -0.00700  -0.00235   1.88656
   A67        1.81768  -0.00027  -0.00751   0.02292   0.01268   1.83037
   A68        1.83631  -0.00104   0.00746   0.00123   0.00922   1.84553
   A69        1.79672   0.00082   0.01890  -0.01007   0.00898   1.80570
   A70        1.88139   0.00062   0.00520   0.02469   0.02849   1.90988
   A71        1.82513  -0.00083   0.00477  -0.01498  -0.00987   1.81526
   A72        2.04282   0.00015  -0.00689  -0.00788  -0.01467   2.02815
   A73        1.94207  -0.00026  -0.00497  -0.00533  -0.01021   1.93186
   A74        1.90687   0.00032   0.00165   0.00831   0.01086   1.91774
   A75        1.86456  -0.00008  -0.00019  -0.00677  -0.00734   1.85722
   A76        2.07248  -0.00437  -0.00369  -0.02184  -0.02466   2.04783
   A77        2.13612   0.00321   0.00006   0.00117   0.00206   2.13819
   A78        2.07424   0.00115   0.00406   0.02027   0.02240   2.09664
   A79        1.98232  -0.00034  -0.00021   0.01693   0.01469   1.99701
   A80        1.93197   0.00001  -0.00011   0.00054   0.00043   1.93240
    D1       -1.33345  -0.00008  -0.00224  -0.00490  -0.00715  -1.34061
    D2        0.89067  -0.00012  -0.00263  -0.00515  -0.00780   0.88287
    D3        2.93478  -0.00013  -0.00256  -0.00581  -0.00839   2.92640
    D4        2.80828  -0.00002  -0.00192  -0.00430  -0.00621   2.80207
    D5       -1.25078  -0.00005  -0.00232  -0.00455  -0.00686  -1.25764
    D6        0.79333  -0.00006  -0.00225  -0.00520  -0.00744   0.78589
    D7        0.71683   0.00001  -0.00206  -0.00306  -0.00512   0.71171
    D8        2.94096  -0.00003  -0.00246  -0.00331  -0.00577   2.93519
    D9       -1.29812  -0.00004  -0.00239  -0.00397  -0.00635  -1.30447
   D10       -2.14420   0.00020   0.00092   0.00239   0.00333  -2.14088
   D11        1.02012   0.00010   0.00067  -0.00019   0.00048   1.02060
   D12        0.04481  -0.00008   0.00042  -0.00005   0.00041   0.04521
   D13       -3.07405  -0.00019   0.00017  -0.00264  -0.00244  -3.07649
   D14        2.06639   0.00000   0.00088  -0.00114  -0.00024   2.06615
   D15       -1.05247  -0.00011   0.00063  -0.00373  -0.00309  -1.05555
   D16       -1.92693   0.00008   0.00014   0.01613   0.01627  -1.91066
   D17        0.10585  -0.00006   0.00034   0.01338   0.01371   0.11956
   D18        2.18603  -0.00006   0.00290   0.00540   0.00832   2.19434
   D19        2.14964   0.00026   0.00106   0.01830   0.01936   2.16900
   D20       -2.10076   0.00012   0.00126   0.01554   0.01680  -2.08397
   D21       -0.02059   0.00013   0.00382   0.00757   0.01140  -0.00918
   D22        0.15966   0.00017   0.00033   0.01787   0.01821   0.17787
   D23        2.19244   0.00003   0.00053   0.01512   0.01565   2.20809
   D24       -2.01057   0.00004   0.00309   0.00714   0.01026  -2.00031
   D25       -0.90670  -0.00004  -0.00112  -0.00186  -0.00299  -0.90969
   D26       -2.98399  -0.00006  -0.00107  -0.00250  -0.00357  -2.98756
   D27        1.21407  -0.00004  -0.00123  -0.00207  -0.00329   1.21078
   D28       -3.13928   0.00003  -0.00026  -0.00127  -0.00154  -3.14082
   D29        1.06662   0.00001  -0.00021  -0.00191  -0.00212   1.06450
   D30       -1.01851   0.00003  -0.00037  -0.00147  -0.00184  -1.02036
   D31        1.07405  -0.00001  -0.00037  -0.00167  -0.00204   1.07202
   D32       -1.00323  -0.00003  -0.00031  -0.00230  -0.00262  -1.00585
   D33       -3.08836  -0.00001  -0.00047  -0.00187  -0.00234  -3.09070
   D34        0.90099  -0.00003   0.00016  -0.00191  -0.00175   0.89924
   D35       -1.21507  -0.00001   0.00022  -0.00157  -0.00134  -1.21641
   D36        2.99705  -0.00003   0.00014  -0.00187  -0.00172   2.99533
   D37        3.13582   0.00000  -0.00035  -0.00165  -0.00200   3.13382
   D38        1.01976   0.00002  -0.00029  -0.00130  -0.00160   1.01817
   D39       -1.05130   0.00000  -0.00037  -0.00160  -0.00197  -1.05327
   D40       -1.09326   0.00002  -0.00027  -0.00086  -0.00112  -1.09439
   D41        3.07386   0.00004  -0.00021  -0.00051  -0.00072   3.07314
   D42        1.00280   0.00002  -0.00029  -0.00081  -0.00110   1.00171
   D43       -0.04653  -0.00001  -0.00463  -0.00766  -0.01226  -0.05879
   D44        3.07078   0.00010  -0.00436  -0.00494  -0.00925   3.06152
   D45        3.12703   0.00007  -0.00040   0.00076   0.00036   3.12740
   D46        0.00805  -0.00004  -0.00065  -0.00182  -0.00248   0.00557
   D47        0.02396   0.00007   0.00519   0.00918   0.01435   0.03830
   D48       -1.70588  -0.00005   0.00929   0.00784   0.01690  -1.68898
   D49       -2.77683   0.00022   0.01171   0.00441   0.01644  -2.76040
   D50        1.78485   0.00016   0.00879  -0.00603   0.00267   1.78752
   D51        0.00148  -0.00011  -0.00478  -0.00897  -0.01375  -0.01227
   D52        2.79165   0.00015  -0.01378  -0.00482  -0.01873   2.77292
   D53        1.20228   0.00012  -0.00234  -0.00885  -0.01111   1.19118
   D54       -1.74761  -0.00005  -0.00581  -0.01252  -0.01832  -1.76593
   D55       -2.15214  -0.00021  -0.00369  -0.01416  -0.01785  -2.16999
   D56        0.63802   0.00005  -0.01269  -0.01001  -0.02283   0.61519
   D57       -0.95134   0.00003  -0.00126  -0.01404  -0.01521  -0.96655
   D58        2.38196  -0.00015  -0.00472  -0.01771  -0.02242   2.35953
   D59        2.12322  -0.00023  -0.00314  -0.01513  -0.01825   2.10497
   D60       -1.36980   0.00004  -0.01214  -0.01098  -0.02323  -1.39303
   D61       -2.95917   0.00001  -0.00071  -0.01500  -0.01561  -2.97477
   D62        0.37413  -0.00016  -0.00417  -0.01867  -0.02282   0.35131
   D63       -0.60815  -0.00031   0.00193  -0.04323  -0.04144  -0.64959
   D64       -2.67634   0.00011   0.00295  -0.04112  -0.03794  -2.71428
   D65        1.54831   0.00073   0.00357  -0.01744  -0.01395   1.53436
   D66       -2.27276  -0.00046   0.00755  -0.04585  -0.03862  -2.31138
   D67        1.94223  -0.00003   0.00857  -0.04375  -0.03512   1.90711
   D68       -0.11631   0.00059   0.00919  -0.02007  -0.01113  -0.12744
   D69        0.49556  -0.00059   0.00033  -0.04036  -0.04063   0.45493
   D70       -1.57263  -0.00016   0.00135  -0.03826  -0.03713  -1.60976
   D71        2.65202   0.00046   0.00197  -0.01458  -0.01314   2.63887
   D72        2.18949  -0.00051   0.00227  -0.02933  -0.02739   2.16210
   D73        0.12130  -0.00009   0.00328  -0.02723  -0.02389   0.09740
   D74       -1.93724   0.00053   0.00390  -0.00355   0.00009  -1.93715
   D75        2.70222  -0.00041  -0.00466  -0.02993  -0.03450   2.66772
   D76        1.53340  -0.00060  -0.00689  -0.03067  -0.03750   1.49590
   D77       -0.12971  -0.00068   0.00281  -0.03293  -0.03002  -0.15974
   D78       -1.79726  -0.00043  -0.00341  -0.02796  -0.03122  -1.82848
   D79       -1.11686  -0.00094  -0.01099   0.00185  -0.00917  -1.12603
   D80        3.10382   0.00004  -0.01190   0.00525  -0.00659   3.09723
   D81        0.82772  -0.00018  -0.01831   0.03321   0.01485   0.84258
   D82        3.03546  -0.00033  -0.01239   0.01195  -0.00048   3.03497
   D83        0.97296   0.00064  -0.01330   0.01534   0.00209   0.97505
   D84       -1.30314   0.00042  -0.01972   0.04330   0.02354  -1.27961
   D85        0.94438  -0.00027  -0.01290   0.01413   0.00122   0.94560
   D86       -1.11813   0.00070  -0.01381   0.01753   0.00379  -1.11433
   D87        2.88896   0.00048  -0.02022   0.04549   0.02524   2.91420
   D88        3.13449   0.00059  -0.00028  -0.00492  -0.00521   3.12928
   D89        1.01967  -0.00020  -0.00107  -0.01718  -0.01827   1.00140
   D90       -1.06830   0.00036  -0.00099  -0.00480  -0.00582  -1.07412
   D91       -1.11958   0.00126  -0.00149   0.00857   0.00709  -1.11249
   D92        3.04879   0.00047  -0.00228  -0.00369  -0.00598   3.04281
   D93        0.96081   0.00103  -0.00220   0.00869   0.00648   0.96729
   D94        1.15572  -0.00127   0.00174  -0.02556  -0.02378   1.13193
   D95       -0.95910  -0.00206   0.00095  -0.03782  -0.03685  -0.99595
   D96       -3.04708  -0.00151   0.00103  -0.02544  -0.02439  -3.07147
   D97       -1.05430   0.00085   0.06745   0.06542   0.13241  -0.92189
   D98        3.04418   0.00021   0.09959   0.03463   0.13469  -3.10431
   D99        0.97653   0.00221   0.07573   0.07796   0.15360   1.13013
   D100      -3.03040  -0.00034   0.07496   0.03539   0.10994  -2.92046
   D101       1.06808  -0.00098   0.10710   0.00461   0.11222   1.18030
   D102      -0.99957   0.00101   0.08324   0.04793   0.13114  -0.86844
   D103       0.98842   0.00118   0.06712   0.06745   0.13414   1.12256
   D104      -1.19628   0.00054   0.09926   0.03667   0.13642  -1.05986
   D105       3.01925   0.00253   0.07540   0.07999   0.15534  -3.10860
   D106      -3.09509   0.00002  -0.01662   0.01713   0.00043  -3.09466
   D107       0.01810  -0.00028  -0.00677   0.00040  -0.00629   0.01181
   D108      -3.05658   0.00323   0.02797   0.09731   0.12557  -2.93101
   D109      -1.06495   0.00245   0.03411   0.09069   0.12447  -0.94048
   D110       0.98965   0.00239   0.03192   0.08436   0.11604   1.10569
   D111      -0.71874   0.00114   0.00025   0.09279   0.09379  -0.62495
   D112       1.27290   0.00036   0.00639   0.08617   0.09269   1.36559
   D113      -2.95569   0.00031   0.00420   0.07984   0.08426  -2.87143
   D114       1.16508   0.00158   0.02094   0.09062   0.11183   1.27691
   D115      -3.12647   0.00080   0.02708   0.08400   0.11073  -3.01574
   D116      -1.07187   0.00074   0.02489   0.07767   0.10230  -0.96957
   D117      -0.22206   0.00108  -0.01831  -0.11980  -0.13764  -0.35970
   D118       2.94691   0.00132  -0.02764  -0.10339  -0.13077   2.81615
   D119      -2.47955  -0.00209   0.01126  -0.15335  -0.14196  -2.62152
   D120       0.68942  -0.00184   0.00194  -0.13694  -0.13509   0.55433
   D121       1.89060  -0.00115  -0.00119  -0.15881  -0.15962   1.73098
   D122      -1.22362  -0.00091  -0.01052  -0.14240  -0.15274  -1.37636
   D123       2.88495   0.00145  -0.01499   0.12004   0.10608   2.99104
   D124      -0.28507   0.00107  -0.00547   0.10264   0.09843  -0.18664
         Item               Value     Threshold  Converged?
 Maximum Force            0.004784     0.000450     NO 
 RMS     Force            0.000951     0.000300     NO 
 Maximum Displacement     0.514568     0.001800     NO 
 RMS     Displacement     0.103490     0.001200     NO 
 Predicted change in Energy=-2.949560D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 20:55:58 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.863635   -1.115468    0.229380
      2          6           0       -4.145068   -0.823405   -0.584190
      3          6           0       -5.421168   -1.116112    0.196408
      4          1           0       -5.409346   -2.118922    0.612800
      5          1           0       -6.272325   -1.042446   -0.472686
      6          1           0       -5.570815   -0.412021    1.006251
      7          6           0       -4.155005    0.584455   -1.170885
      8          1           0       -3.250180    0.815457   -1.724889
      9          1           0       -4.268075    1.332582   -0.390032
     10          1           0       -4.994404    0.692119   -1.849258
     11          6           0       -2.536307   -0.062285    1.259468
     12          8           0       -1.477595    0.536794    1.274333
     13          7           0       -1.674697   -1.277909   -0.633643
     14          1           0       -1.390309   -2.244546   -0.630765
     15          1           0       -1.901343   -1.056685   -1.591808
     16         29           0       -0.123260   -0.036127   -0.109533
     17          1           0        3.688855   -2.439552   -1.072418
     18          1           0        4.484630   -2.576934    1.278822
     19          1           0        5.301621   -1.032038    1.077897
     20          6           0        4.925265   -1.899814    0.551902
     21          6           0        3.921207   -1.521594   -0.534827
     22          1           0        4.745396    0.419948   -1.045214
     23          6           0        4.505540   -0.523209   -1.527700
     24          1           0        3.836504   -0.321563   -2.359192
     25          8           0        3.592333    0.665728    1.324986
     26          6           0        2.569944   -1.089847    0.043059
     27          1           0        5.768052   -2.409393    0.096417
     28          7           0        1.481754   -0.997536   -0.947452
     29          6           0        2.489672    0.201641    0.830263
     30          8           0        1.414499    0.742695    1.008003
     31          1           0        3.423735    1.461743    1.838257
     32          1           0        5.422266   -0.921745   -1.949231
     33         17           0       -0.316232    1.726232   -1.766115
     34          1           0       -4.100839   -1.538574   -1.402819
     35          1           0       -3.014550   -2.036154    0.783303
     36          8           0       -3.459304    0.144236    2.146845
     37          1           0       -3.181443    0.815243    2.776780
     38          1           0        2.252436   -1.844837    0.761447
     39          1           0        1.749594   -0.400779   -1.717301
     40          1           0        1.299348   -1.907588   -1.342393
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545725   0.000000
     3  C    2.557746   1.524284   0.000000
     4  H    2.763074   2.170150   1.085887   0.000000
     5  H    3.481005   2.141410   1.085163   1.755509   0.000000
     6  H    2.902963   2.175200   1.083505   1.759087   1.754082
     7  C    2.553060   1.525248   2.522813   3.473205   2.759951
     8  H    2.774357   2.188124   3.483608   4.328668   3.762070
     9  H    2.889476   2.168204   2.769411   3.771081   3.108795
    10  H    3.482569   2.149089   2.763435   3.759769   2.556706
    11  C    1.509113   2.562516   3.250088   3.591975   4.233072
    12  O    2.396457   3.524154   4.409738   4.790524   5.341863
    13  N    1.478096   2.512320   3.840730   4.025982   4.606466
    14  H    2.045814   3.100082   4.266780   4.208907   5.030319
    15  H    2.060628   2.470631   3.948471   4.277235   4.511998
    16  Cu   2.964709   4.125536   5.415515   5.727348   6.241439
    17  H    6.810506   8.013778   9.292682   9.258511  10.076541
    18  H    7.565329   9.000964  10.071269   9.926939  11.006112
    19  H    8.209650   9.594060  10.759289  10.776013  11.677356
    20  C    7.834934   9.204363  10.382160  10.337114  11.277007
    21  C    6.839813   8.096585   9.379718   9.419824  10.204976
    22  H    7.866349   8.988816  10.356647  10.597814  11.129086
    23  C    7.598871   8.707086  10.092751  10.268058  10.841819
    24  H    7.226538   8.191945   9.636747   9.876689  10.308589
    25  O    6.786202   8.107394   9.256989   9.449430  10.171576
    26  C    5.436832   6.749504   7.992626   8.065523   8.857423
    27  H    8.729143  10.062232  11.264157  11.193090  12.131080
    28  N    4.503471   5.641224   6.998058   7.153961   7.768730
    29  C    5.545605   6.860843   8.044852   8.235703   8.945279
    30  O    4.728790   5.991371   7.130231   7.410122   8.029099
    31  H    6.982945   8.269033   9.358061   9.609694  10.277402
    32  H    8.569715   9.664723  11.055388  11.194689  11.788053
    33  Cl   4.306567   4.749482   6.163667   6.810599   6.694294
    34  H    2.091355   1.087923   2.116428   2.472188   2.413844
    35  H    1.085020   2.149155   2.642487   2.402285   3.630160
    36  O    2.370306   2.977441   3.039999   3.358250   4.022840
    37  H    3.212148   3.861328   3.924898   4.272667   4.854234
    38  H    5.195119   6.616805   7.728811   7.668124   8.650923
    39  H    5.057888   6.017440   7.456126   7.722164   8.143217
    40  H    4.519773   5.602855   6.939718   6.990996   7.670404
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.781618   0.000000
     8  H    3.788294   1.085814   0.000000
     9  H    2.586576   1.087295   1.756523   0.000000
    10  H    3.115334   1.084607   1.752996   1.751311   0.000000
    11  C    3.065073   2.990831   3.191619   2.768668   4.034296
    12  O    4.210293   3.626277   3.495003   3.345171   4.706261
    13  N    4.314945   3.147850   2.838159   3.687767   4.047121
    14  H    4.849186   3.992308   3.744309   4.597319   4.806062
    15  H    4.542085   2.819488   2.311274   3.571315   3.562531
    16  Cu   5.573341   4.215040   3.621078   4.373961   5.223508
    17  H    9.704290   8.407167   7.692269   8.832179   9.263360
    18  H   10.289466   9.520438   8.964256   9.730325  10.503507
    19  H   10.890336   9.853824   9.187064   9.966209  10.842005
    20  C   10.610734   9.570314   8.910353   9.790462  10.530125
    21  C    9.680112   8.370497   7.635892   8.673617   9.279891
    22  H   10.551061   8.902808   8.034153   9.083217   9.776721
    23  C   10.390679   8.738380   7.872872   9.039612   9.582764
    24  H    9.991599   8.130016   7.205293   8.502823   8.903512
    25  O    9.231816   8.139854   7.492940   8.072918   9.154703
    26  C    8.225518   7.035757   6.374140   7.267340   7.998476
    27  H   11.549338  10.442042   9.749119  10.722074  11.368179
    28  N    7.341561   5.858812   5.126651   6.229021   6.753430
    29  C    8.085729   6.950027   6.312803   6.959547   7.964408
    30  O    7.080112   5.982639   5.406776   5.881677   7.017160
    31  H    9.225245   8.201333   7.593078   8.009113   9.222535
    32  H   11.394846   9.726180   8.847571  10.070541  10.541421
    33  Cl   6.314173   4.048967   3.072338   4.203050   4.791826
    34  H    3.038679   2.136348   2.523651   3.049138   2.444128
    35  H    3.036776   3.462236   3.805027   3.781061   4.277110
    36  O    2.463505   3.418352   3.935048   2.915823   4.315733
    37  H    3.217150   4.072486   4.502194   3.387787   4.970132
    38  H    7.957145   7.119738   6.598319   7.344315   8.109785
    39  H    7.810650   6.011119   5.145583   6.401447   6.833253
    40  H    7.412961   5.999139   5.315965   6.511674   6.828375
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216548   0.000000
    13  N    2.409146   2.640525   0.000000
    14  H    3.106213   3.372369   1.007607   0.000000
    15  H    3.085740   3.306585   1.009152   1.611141   0.000000
    16  Cu   2.774463   2.019294   2.055158   2.598887   2.529873
    17  H    7.059868   6.407658   5.505418   5.102057   5.782075
    18  H    7.457707   6.726325   6.578928   6.186429   7.164657
    19  H    7.899779   6.961149   7.187408   7.012248   7.681837
    20  C    7.717009   6.888802   6.734374   6.434596   7.204786
    21  C    6.859196   6.054510   5.602079   5.361350   5.935945
    22  H    7.652928   6.642256   6.653548   6.702102   6.830691
    23  C    7.587383   6.691256   6.290011   6.207136   6.429374
    24  H    7.333120   6.494531   5.853670   5.831372   5.835423
    25  O    6.172077   5.071821   5.946054   6.092732   6.454058
    26  C    5.348769   4.532612   4.302356   4.179829   4.760913
    27  H    8.707697   7.909925   7.563581   7.197090   7.968660
    28  N    4.678676   4.006026   3.184379   3.147074   3.444421
    29  C    5.051173   4.006088   4.655541   4.813802   5.170186
    30  O    4.039814   2.911621   4.039923   4.413176   4.581658
    31  H    6.178977   5.019619   6.293647   6.558023   6.816471
    32  H    8.623996   7.754146   7.226652   7.063946   7.333566
    33  Cl   4.157124   3.465235   3.486084   4.267287   3.207426
    34  H    3.422713   4.284356   2.558465   2.905415   2.259584
    35  H    2.086051   3.037006   2.092338   2.163602   2.799954
    36  O    1.296924   2.200579   3.597004   4.207391   4.224569
    37  H    1.867750   2.288662   4.275811   4.917503   4.922127
    38  H    5.133963   4.455149   4.205955   3.920155   4.838685
    39  H    5.229214   4.499296   3.697220   3.799872   3.711509
    40  H    4.988695   4.531410   3.121500   2.802536   3.321244
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.608234   0.000000
    18  H    5.442047   2.486053   0.000000
    19  H    5.641911   3.034133   1.759134   0.000000
    20  C    5.422032   2.111503   1.086768   1.082289   0.000000
    21  C    4.329573   1.088871   2.172673   2.178551   1.527142
    22  H    4.978686   3.048567   3.801374   2.631587   2.822132
    23  C    4.865618   2.132282   3.477756   2.771603   2.529023
    24  H    4.563132   2.482633   4.329193   3.803277   3.485792
    25  O    4.044265   3.924236   3.363508   2.421802   2.992720
    26  C    2.896024   2.077969   2.721132   2.921693   2.542146
    27  H    6.354712   2.385403   1.753089   1.754414   1.085093
    28  N    2.049997   2.639379   4.058085   4.323726   3.862633
    29  C    2.786963   3.469025   3.449861   3.080640   3.228887
    30  O    2.054301   4.430299   4.529788   4.273673   4.417733
    31  H    4.314935   4.874672   4.213002   3.213028   3.899919
    32  H    5.909455   2.465209   3.746884   3.031538   2.731171
    33  Cl   2.426399   5.820283   7.130018   6.874353   6.781940
    34  H    4.444218   7.848583   9.054262   9.737391   9.242402
    35  H    3.627233   6.967213   7.534963   8.381750   7.944356
    36  O    4.031496   8.254441   8.441819   8.903936   8.776274
    37  H    4.290468   8.521209   8.515833   8.846526   8.834044
    38  H    3.110301   2.404173   2.405479   3.171484   2.681594
    39  H    2.495089   2.886729   4.603566   4.563826   4.181062
    40  H    2.654454   2.462847   4.179092   4.758422   4.090928
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170108   0.000000
    23  C    1.524472   1.086218   0.000000
    24  H    2.185305   1.761380   1.086116   0.000000
    25  O    2.889886   2.647227   3.222629   3.821980   0.000000
    26  C    1.531754   2.862938   2.556345   2.822277   2.402221
    27  H    2.144176   3.217813   2.790947   3.757649   3.962260
    28  N    2.528997   3.559519   3.115278   2.827507   3.519228
    29  C    2.623414   2.941660   3.185769   3.501474   1.294600
    30  O    3.713612   3.926161   4.193667   4.282144   2.202127
    31  H    3.844386   3.338642   4.054628   4.579206   0.962035
    32  H    2.147914   1.753722   1.084852   1.744398   4.072987
    33  Cl   5.479082   5.276945   5.326004   4.668021   5.094748
    34  H    8.068887   9.067501   8.666968   8.086853   8.454867
    35  H    7.078627   8.342222   8.011335   7.729944   7.158526
    36  O    8.027347   8.808085   8.796960   8.587791   7.118496
    37  H    8.177725   8.809010   8.911213   8.770525   6.929221
    38  H    2.137664   3.822058   3.473237   3.816808   2.901006
    39  H    2.714844   3.178069   2.765172   2.184833   3.713305
    40  H    2.770434   4.169051   3.497215   3.160145   4.358285
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.460050   0.000000
    28  N    1.474377   4.631992   0.000000
    29  C    1.514621   4.254856   2.369429   0.000000
    30  O    2.371578   5.451612   2.618536   1.216687   0.000000
    31  H    3.234549   4.849281   4.192793   1.864506   2.289843
    32  H    3.483277   2.552909   4.066563   4.193768   5.251456
    33  Cl   4.419663   7.588869   3.364799   4.115660   3.414456
    34  H    6.840414  10.020032   5.627205   7.172855   6.437019
    35  H    5.712269   8.817324   4.928589   5.941918   5.233447
    36  O    6.503899   9.791291   5.940738   6.093193   5.040741
    37  H    6.646882   9.883121   6.237105   6.027187   4.925090
    38  H    1.089450   3.622229   2.057232   2.061332   2.730980
    39  H    2.060741   4.844802   1.010210   2.720424   2.974408
    40  H    2.050022   4.721366   1.008686   3.253637   3.544238
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.901041   0.000000
    33  Cl   5.200846   6.322631   0.000000
    34  H    8.725004   9.558691   5.011407   0.000000
    35  H    7.402683   8.938037   5.285451   2.491332   0.000000
    36  O    7.014789   9.838518   5.262402   3.980394   2.609819
    37  H    6.702772   9.968756   5.447681   4.884137   3.483141
    38  H    3.669459   4.271732   5.073377   6.718776   5.270504
    39  H    4.348991   3.716681   2.965501   5.968337   5.623569
    40  H    5.097249   4.282358   3.999286   5.413118   4.810907
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961392   0.000000
    38  H    6.204814   6.376883   0.000000
    39  H    6.508555   6.781636   2.912446   0.000000
    40  H    6.247362   6.667749   2.310510   1.616710   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.34D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.730215    0.608395    0.898448
      2          6           0       -4.005088   -0.258312    1.011503
      3          6           0       -5.282794    0.571667    1.056727
      4          1           0       -5.229358    1.339280    1.822929
      5          1           0       -6.120311   -0.077059    1.291891
      6          1           0       -5.487885    1.051126    0.106969
      7          6           0       -4.073409   -1.337914   -0.063751
      8          1           0       -3.168640   -1.935845   -0.117268
      9          1           0       -4.243552   -0.901963   -1.045183
     10          1           0       -4.900714   -2.008162    0.142904
     11          6           0       -2.482358    1.159416   -0.484434
     12          8           0       -1.456554    0.947216   -1.103050
     13          7           0       -1.514121   -0.124291    1.309610
     14          1           0       -1.180496    0.247994    2.184465
     15          1           0       -1.728793   -1.094935    1.483262
     16         29           0       -0.041697   -0.109817   -0.124068
     17          1           0        3.911106   -0.072904    2.244436
     18          1           0        4.656238    2.154821    1.430507
     19          1           0        5.397198    1.381593    0.034925
     20          6           0        5.078749    1.225629    1.057478
     21          6           0        4.082923    0.074262    1.179324
     22          1           0        4.818076   -1.136361   -0.464850
     23          6           0        4.638743   -1.222995    0.602953
     24          1           0        3.980362   -2.070205    0.771528
     25          8           0        3.597335    0.957710   -1.529026
     26          6           0        2.697744    0.440205    0.637443
     27          1           0        5.957341    1.001235    1.653423
     28          7           0        1.630332   -0.513328    0.991273
     29          6           0        2.532220    0.674743   -0.849726
     30          8           0        1.426662    0.629813   -1.355741
     31          1           0        3.375709    1.127915   -2.449583
     32          1           0        5.584623   -1.458195    1.079290
     33         17           0       -0.285328   -2.314080   -1.108587
     34          1           0       -3.904466   -0.741932    1.980814
     35          1           0       -2.846781    1.471374    1.545710
     36          8           0       -3.435794    1.898466   -0.960645
     37          1           0       -3.208046    2.225346   -1.835604
     38          1           0        2.402376    1.391541    1.078597
     39          1           0        1.885494   -1.451970    0.718568
     40          1           0        1.504550   -0.531531    1.991920
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6906103      0.1654928      0.1600978
 Leave Link  202 at Thu Jul 29 20:55:58 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2153.8347101522 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2743
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.60D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.38%
 GePol: Cavity surface area                          =    366.758 Ang**2
 GePol: Cavity volume                                =    400.471 Ang**3
 Leave Link  301 at Thu Jul 29 20:55:58 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.98D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   588   588   588   588   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 20:55:59 2021, MaxMem=  4294967296 cpu:        16.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 20:55:59 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999364   -0.035661   -0.000152   -0.000392 Ang=  -4.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75431623843    
 Leave Link  401 at Thu Jul 29 20:56:05 2021, MaxMem=  4294967296 cpu:        89.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22572147.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   2717.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.56D-15 for   2724    538.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2717.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.41D-12 for   2291   2243.
 E= -2905.05591560509    
 DIIS: error= 4.04D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.05591560509     IErMin= 1 ErrMin= 4.04D-03
 ErrMax= 4.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.449 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.57D-03 MaxDP=3.28D-01              OVMax= 3.71D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.50D-03    CP:  9.75D-01
 E= -2905.09671896383     Delta-E=       -0.040803358739 Rises=F Damp=F
 DIIS: error= 7.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09671896383     IErMin= 2 ErrMin= 7.49D-04
 ErrMax= 7.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-03 BMatP= 1.15D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03
 Coeff-Com: -0.975D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.968D-01 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.22D-04 MaxDP=5.13D-02 DE=-4.08D-02 OVMax= 8.23D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.59D-04    CP:  9.72D-01  1.07D+00
 E= -2905.09796010764     Delta-E=       -0.001241143810 Rises=F Damp=F
 DIIS: error= 4.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09796010764     IErMin= 3 ErrMin= 4.15D-04
 ErrMax= 4.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 2.82D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.15D-03
 Coeff-Com: -0.534D-01 0.454D+00 0.599D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.531D-01 0.452D+00 0.601D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.52D-05 MaxDP=1.22D-02 DE=-1.24D-03 OVMax= 4.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.15D-05    CP:  9.71D-01  1.07D+00  9.50D-01
 E= -2905.09814698185     Delta-E=       -0.000186874217 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09814698185     IErMin= 4 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.12D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com: -0.148D-02-0.437D-01 0.259D+00 0.786D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.148D-02-0.436D-01 0.258D+00 0.787D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=3.20D-03 DE=-1.87D-04 OVMax= 1.74D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.42D-05    CP:  9.71D-01  1.07D+00  1.02D+00  9.87D-01
 E= -2905.09818928069     Delta-E=       -0.000042298833 Rises=F Damp=F
 DIIS: error= 1.72D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09818928069     IErMin= 5 ErrMin= 1.72D-04
 ErrMax= 1.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.73D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03
 Coeff-Com:  0.236D-02-0.464D-01 0.795D-01 0.354D+00 0.611D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.235D-02-0.463D-01 0.794D-01 0.353D+00 0.612D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=2.60D-03 DE=-4.23D-05 OVMax= 9.34D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  9.71D-01  1.07D+00  1.05D+00  9.90D-01  8.31D-01
 E= -2905.09819791523     Delta-E=       -0.000008634544 Rises=F Damp=F
 DIIS: error= 1.57D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09819791523     IErMin= 6 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-06 BMatP= 1.93D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com:  0.796D-03-0.440D-02-0.246D-01-0.437D-01 0.141D+00 0.930D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.795D-03-0.439D-02-0.245D-01-0.436D-01 0.141D+00 0.930D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.57D-06 MaxDP=7.25D-04 DE=-8.63D-06 OVMax= 1.38D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.67D-06    CP:  9.71D-01  1.07D+00  1.06D+00  1.00D+00  8.68D-01
                    CP:  1.04D+00
 E= -2905.09820613749     Delta-E=       -0.000008222265 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09820613749     IErMin= 7 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 5.86D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03
 Coeff-Com: -0.705D-03 0.180D-01-0.393D-01-0.158D+00-0.231D+00 0.279D+00
 Coeff-Com:  0.113D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.704D-03 0.179D-01-0.392D-01-0.158D+00-0.231D+00 0.278D+00
 Coeff:      0.113D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.63D-06 MaxDP=6.58D-04 DE=-8.22D-06 OVMax= 1.92D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  9.71D-01  1.07D+00  1.07D+00  1.00D+00  9.48D-01
                    CP:  1.23D+00  1.65D+00
 E= -2905.09821597429     Delta-E=       -0.000009836799 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09821597429     IErMin= 8 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 4.41D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
 Coeff-Com: -0.141D-02 0.199D-01-0.775D-02-0.875D-01-0.321D+00-0.689D+00
 Coeff-Com:  0.834D+00 0.125D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.141D-02 0.199D-01-0.774D-02-0.874D-01-0.321D+00-0.688D+00
 Coeff:      0.833D+00 0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.12D-03 DE=-9.84D-06 OVMax= 3.21D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.72D-06    CP:  9.71D-01  1.07D+00  1.07D+00  9.92D-01  9.93D-01
                    CP:  1.54D+00  2.68D+00  2.29D+00
 E= -2905.09822895793     Delta-E=       -0.000012983634 Rises=F Damp=F
 DIIS: error= 8.33D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09822895793     IErMin= 9 ErrMin= 8.33D-05
 ErrMax= 8.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-04-0.927D-02 0.446D-01 0.137D+00 0.665D-01-0.852D+00
 Coeff-Com: -0.739D+00 0.783D+00 0.157D+01
 Coeff:     -0.593D-04-0.927D-02 0.446D-01 0.137D+00 0.665D-01-0.852D+00
 Coeff:     -0.739D+00 0.783D+00 0.157D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=1.71D-03 DE=-1.30D-05 OVMax= 5.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  9.71D-01  1.07D+00  1.08D+00  9.78D-01  1.01D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2905.09824102657     Delta-E=       -0.000012068645 Rises=F Damp=F
 DIIS: error= 3.07D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09824102657     IErMin=10 ErrMin= 3.07D-05
 ErrMax= 3.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-07 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.645D-03-0.140D-01 0.243D-01 0.103D+00 0.184D+00-0.915D-01
 Coeff-Com: -0.703D+00-0.254D+00 0.782D+00 0.969D+00
 Coeff:      0.645D-03-0.140D-01 0.243D-01 0.103D+00 0.184D+00-0.915D-01
 Coeff:     -0.703D+00-0.254D+00 0.782D+00 0.969D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.64D-06 MaxDP=8.48D-04 DE=-1.21D-05 OVMax= 2.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.45D-06    CP:  9.71D-01  1.07D+00  1.08D+00  9.68D-01  1.02D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
 E= -2905.09824320830     Delta-E=       -0.000002181729 Rises=F Damp=F
 DIIS: error= 9.63D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09824320830     IErMin=11 ErrMin= 9.63D-06
 ErrMax= 9.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 5.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.904D-03-0.267D-02-0.432D-02 0.168D-01 0.110D+00
 Coeff-Com:  0.197D-01-0.165D+00-0.122D+00 0.136D+00 0.101D+01
 Coeff:      0.114D-03-0.904D-03-0.267D-02-0.432D-02 0.168D-01 0.110D+00
 Coeff:      0.197D-01-0.165D+00-0.122D+00 0.136D+00 0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.22D-04 DE=-2.18D-06 OVMax= 4.79D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.71D-01  1.07D+00  1.08D+00  9.69D-01  1.03D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.16D+00
 E= -2905.09824336737     Delta-E=       -0.000000159065 Rises=F Damp=F
 DIIS: error= 8.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09824336737     IErMin=12 ErrMin= 8.27D-06
 ErrMax= 8.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 7.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-04 0.187D-02-0.434D-02-0.167D-01-0.227D-01 0.404D-01
 Coeff-Com:  0.122D+00-0.231D-01-0.141D+00-0.122D+00 0.336D+00 0.829D+00
 Coeff:     -0.646D-04 0.187D-02-0.434D-02-0.167D-01-0.227D-01 0.404D-01
 Coeff:      0.122D+00-0.231D-01-0.141D+00-0.122D+00 0.336D+00 0.829D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.11D-07 MaxDP=7.37D-05 DE=-1.59D-07 OVMax= 1.39D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.92D-07    CP:  9.71D-01  1.07D+00  1.08D+00  9.68D-01  1.03D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.23D+00  1.12D+00
 E= -2905.09824342179     Delta-E=       -0.000000054419 Rises=F Damp=F
 DIIS: error= 7.44D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09824342179     IErMin=13 ErrMin= 7.44D-06
 ErrMax= 7.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-04 0.736D-03-0.357D-03-0.294D-02-0.106D-01-0.208D-01
 Coeff-Com:  0.278D-01 0.343D-01 0.314D-02-0.770D-01-0.176D+00 0.276D+00
 Coeff-Com:  0.945D+00
 Coeff:     -0.481D-04 0.736D-03-0.357D-03-0.294D-02-0.106D-01-0.208D-01
 Coeff:      0.278D-01 0.343D-01 0.314D-02-0.770D-01-0.176D+00 0.276D+00
 Coeff:      0.945D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.24D-07 MaxDP=5.27D-05 DE=-5.44D-08 OVMax= 1.31D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  9.71D-01  1.07D+00  1.08D+00  9.67D-01  1.03D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.29D+00  1.25D+00  1.61D+00
 E= -2905.09824347082     Delta-E=       -0.000000049037 Rises=F Damp=F
 DIIS: error= 6.79D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09824347082     IErMin=14 ErrMin= 6.79D-06
 ErrMax= 6.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.568D-04-0.168D-02 0.389D-02 0.152D-01 0.195D-01-0.326D-01
 Coeff-Com: -0.120D+00 0.322D-01 0.124D+00 0.112D+00-0.341D+00-0.809D+00
 Coeff-Com:  0.103D+00 0.190D+01
 Coeff:      0.568D-04-0.168D-02 0.389D-02 0.152D-01 0.195D-01-0.326D-01
 Coeff:     -0.120D+00 0.322D-01 0.124D+00 0.112D+00-0.341D+00-0.809D+00
 Coeff:      0.103D+00 0.190D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.32D-04 DE=-4.90D-08 OVMax= 2.97D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  9.71D-01  1.07D+00  1.08D+00  9.66D-01  1.02D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.36D+00  1.58D+00  2.86D+00  2.75D+00
 E= -2905.09824356682     Delta-E=       -0.000000095998 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09824356682     IErMin=15 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.646D-04-0.126D-02 0.147D-02 0.733D-02 0.167D-01 0.186D-01
 Coeff-Com: -0.739D-01-0.202D-01 0.290D-01 0.132D+00 0.222D-01-0.731D+00
 Coeff-Com: -0.108D+01 0.103D+01 0.165D+01
 Coeff:      0.646D-04-0.126D-02 0.147D-02 0.733D-02 0.167D-01 0.186D-01
 Coeff:     -0.739D-01-0.202D-01 0.290D-01 0.132D+00 0.222D-01-0.731D+00
 Coeff:     -0.108D+01 0.103D+01 0.165D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=2.07D-04 DE=-9.60D-08 OVMax= 4.70D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.71D-01  1.07D+00  1.08D+00  9.65D-01  1.02D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.46D+00  2.01D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2905.09824366663     Delta-E=       -0.000000099813 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09824366663     IErMin=16 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 1.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.538D-03-0.150D-02-0.567D-02-0.503D-02 0.201D-01
 Coeff-Com:  0.418D-01-0.248D-01-0.503D-01-0.202D-01 0.169D+00 0.217D+00
 Coeff-Com: -0.343D+00-0.752D+00 0.417D+00 0.134D+01
 Coeff:     -0.129D-04 0.538D-03-0.150D-02-0.567D-02-0.503D-02 0.201D-01
 Coeff:      0.418D-01-0.248D-01-0.503D-01-0.202D-01 0.169D+00 0.217D+00
 Coeff:     -0.343D+00-0.752D+00 0.417D+00 0.134D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.50D-04 DE=-9.98D-08 OVMax= 3.48D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.56D-07    CP:  9.71D-01  1.07D+00  1.09D+00  9.64D-01  1.02D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.51D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00
 E= -2905.09824369977     Delta-E=       -0.000000033139 Rises=F Damp=F
 DIIS: error= 6.88D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09824369977     IErMin=17 ErrMin= 6.88D-07
 ErrMax= 6.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-04 0.484D-03-0.899D-03-0.368D-02-0.600D-02 0.425D-02
 Coeff-Com:  0.271D-01 0.194D-02-0.287D-01-0.355D-01 0.589D-01 0.272D+00
 Coeff-Com:  0.184D+00-0.510D+00-0.323D+00 0.343D+00 0.102D+01
 Coeff:     -0.197D-04 0.484D-03-0.899D-03-0.368D-02-0.600D-02 0.425D-02
 Coeff:      0.271D-01 0.194D-02-0.287D-01-0.355D-01 0.589D-01 0.272D+00
 Coeff:      0.184D+00-0.510D+00-0.323D+00 0.343D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.82D-07 MaxDP=6.38D-05 DE=-3.31D-08 OVMax= 1.04D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  9.71D-01  1.07D+00  1.09D+00  9.64D-01  1.02D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.52D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.72D+00
 E= -2905.09824370326     Delta-E=       -0.000000003489 Rises=F Damp=F
 DIIS: error= 4.93D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09824370326     IErMin=18 ErrMin= 4.93D-07
 ErrMax= 4.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-05-0.121D-03 0.326D-03 0.129D-02 0.841D-03-0.418D-02
 Coeff-Com: -0.114D-01 0.940D-02 0.879D-02 0.326D-02-0.352D-01-0.177D-01
 Coeff-Com:  0.127D+00 0.131D+00-0.174D+00-0.343D+00 0.201D+00 0.110D+01
 Coeff:      0.315D-05-0.121D-03 0.326D-03 0.129D-02 0.841D-03-0.418D-02
 Coeff:     -0.114D-01 0.940D-02 0.879D-02 0.326D-02-0.352D-01-0.177D-01
 Coeff:      0.127D+00 0.131D+00-0.174D+00-0.343D+00 0.201D+00 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.09D-07 MaxDP=3.44D-05 DE=-3.49D-09 OVMax= 3.60D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.67D-08    CP:  9.71D-01  1.07D+00  1.09D+00  9.64D-01  1.02D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.52D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.04D+00  2.10D+00  1.46D+00
 E= -2905.09824370395     Delta-E=       -0.000000000685 Rises=F Damp=F
 DIIS: error= 4.22D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09824370395     IErMin=19 ErrMin= 4.22D-07
 ErrMax= 4.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 3.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-05-0.114D-03 0.245D-03 0.948D-03 0.135D-02-0.208D-02
 Coeff-Com: -0.613D-02 0.137D-04 0.850D-02 0.720D-02-0.215D-01-0.704D-01
 Coeff-Com: -0.301D-01 0.147D+00 0.584D-01-0.117D+00-0.237D+00 0.129D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.396D-05-0.114D-03 0.245D-03 0.948D-03 0.135D-02-0.208D-02
 Coeff:     -0.613D-02 0.137D-04 0.850D-02 0.720D-02-0.215D-01-0.704D-01
 Coeff:     -0.301D-01 0.147D+00 0.584D-01-0.117D+00-0.237D+00 0.129D+00
 Coeff:      0.113D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.24D-08 MaxDP=1.70D-05 DE=-6.85D-10 OVMax= 1.20D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.80D-08    CP:  9.71D-01  1.07D+00  1.09D+00  9.64D-01  1.02D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.52D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  2.21D+00  1.59D+00  1.55D+00
 E= -2905.09824370420     Delta-E=       -0.000000000251 Rises=F Damp=F
 DIIS: error= 3.66D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09824370420     IErMin=20 ErrMin= 3.66D-07
 ErrMax= 3.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-06 0.178D-04-0.471D-04-0.197D-03-0.552D-04 0.589D-03
 Coeff-Com:  0.269D-02-0.293D-02-0.765D-03-0.693D-03 0.688D-02-0.103D-02
 Coeff-Com: -0.344D-01-0.243D-01 0.478D-01 0.854D-01-0.527D-01-0.299D+00
 Coeff-Com: -0.160D-01 0.129D+01
 Coeff:     -0.271D-06 0.178D-04-0.471D-04-0.197D-03-0.552D-04 0.589D-03
 Coeff:      0.269D-02-0.293D-02-0.765D-03-0.693D-03 0.688D-02-0.103D-02
 Coeff:     -0.344D-01-0.243D-01 0.478D-01 0.854D-01-0.527D-01-0.299D+00
 Coeff:     -0.160D-01 0.129D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=1.25D-05 DE=-2.51D-10 OVMax= 8.53D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09824370423     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09824370423     IErMin=20 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 5.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04-0.947D-04-0.327D-03-0.395D-03 0.113D-02 0.205D-02
 Coeff-Com: -0.641D-03-0.319D-02-0.227D-02 0.115D-01 0.297D-01 0.759D-02
 Coeff-Com: -0.643D-01-0.213D-01 0.508D-01 0.112D+00-0.749D-01-0.560D+00
 Coeff-Com:  0.367D-01 0.148D+01
 Coeff:      0.297D-04-0.947D-04-0.327D-03-0.395D-03 0.113D-02 0.205D-02
 Coeff:     -0.641D-03-0.319D-02-0.227D-02 0.115D-01 0.297D-01 0.759D-02
 Coeff:     -0.643D-01-0.213D-01 0.508D-01 0.112D+00-0.749D-01-0.560D+00
 Coeff:      0.367D-01 0.148D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=7.82D-06 DE=-3.55D-11 OVMax= 9.73D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.12D-08    CP:  1.00D+00
 E= -2905.09824370441     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 2.39D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09824370441     IErMin=20 ErrMin= 2.39D-07
 ErrMax= 2.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 3.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.644D-06 0.645D-05-0.798D-04 0.424D-04-0.102D-02 0.147D-02
 Coeff-Com: -0.488D-03 0.188D-03-0.101D-02 0.520D-02 0.160D-01 0.415D-02
 Coeff-Com: -0.253D-01-0.378D-01 0.384D-01 0.153D+00-0.449D-01-0.750D+00
 Coeff-Com:  0.163D+00 0.148D+01
 Coeff:     -0.644D-06 0.645D-05-0.798D-04 0.424D-04-0.102D-02 0.147D-02
 Coeff:     -0.488D-03 0.188D-03-0.101D-02 0.520D-02 0.160D-01 0.415D-02
 Coeff:     -0.253D-01-0.378D-01 0.384D-01 0.153D+00-0.449D-01-0.750D+00
 Coeff:      0.163D+00 0.148D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.23D-08 MaxDP=5.57D-06 DE=-1.76D-10 OVMax= 9.84D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.73D+00
 E= -2905.09824370457     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09824370457     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.701D-05 0.239D-04-0.434D-04 0.551D-04 0.215D-04 0.279D-03
 Coeff-Com:  0.818D-03-0.549D-02-0.193D-01-0.146D-01 0.389D-01 0.272D-01
 Coeff-Com: -0.145D-01-0.111D+00 0.888D-02 0.509D+00 0.114D+00-0.142D+01
 Coeff-Com: -0.112D+00 0.200D+01
 Coeff:     -0.701D-05 0.239D-04-0.434D-04 0.551D-04 0.215D-04 0.279D-03
 Coeff:      0.818D-03-0.549D-02-0.193D-01-0.146D-01 0.389D-01 0.272D-01
 Coeff:     -0.145D-01-0.111D+00 0.888D-02 0.509D+00 0.114D+00-0.142D+01
 Coeff:     -0.112D+00 0.200D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=6.85D-06 DE=-1.66D-10 OVMax= 1.32D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.38D-08    CP:  1.00D+00  2.37D+00  2.42D+00
 E= -2905.09824370460     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.47D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09824370460     IErMin=20 ErrMin= 6.47D-08
 ErrMax= 6.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.603D-04-0.185D-04 0.421D-03-0.691D-03 0.341D-03 0.220D-03
 Coeff-Com: -0.896D-03-0.808D-02-0.117D-01 0.996D-02 0.190D-01 0.114D-01
 Coeff-Com: -0.499D-01-0.564D-01 0.169D+00 0.318D+00-0.494D+00-0.584D+00
 Coeff-Com:  0.614D+00 0.106D+01
 Coeff:      0.603D-04-0.185D-04 0.421D-03-0.691D-03 0.341D-03 0.220D-03
 Coeff:     -0.896D-03-0.808D-02-0.117D-01 0.996D-02 0.190D-01 0.114D-01
 Coeff:     -0.499D-01-0.564D-01 0.169D+00 0.318D+00-0.494D+00-0.584D+00
 Coeff:      0.614D+00 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=2.54D-06 DE=-2.46D-11 OVMax= 5.80D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.22D-09    CP:  1.00D+00  2.65D+00  3.00D+00  1.38D+00
 E= -2905.09824370459     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 2.18D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09824370460     IErMin=20 ErrMin= 2.18D-08
 ErrMax= 2.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-13 BMatP= 2.84D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-04 0.159D-03-0.251D-03 0.740D-04-0.230D-03 0.170D-02
 Coeff-Com:  0.409D-02 0.925D-03-0.111D-01-0.307D-02 0.104D-01 0.242D-01
 Coeff-Com: -0.244D-01-0.133D+00 0.721D-01 0.348D+00-0.171D+00-0.508D+00
 Coeff-Com:  0.384D+00 0.100D+01
 Coeff:     -0.312D-04 0.159D-03-0.251D-03 0.740D-04-0.230D-03 0.170D-02
 Coeff:      0.409D-02 0.925D-03-0.111D-01-0.307D-02 0.104D-01 0.242D-01
 Coeff:     -0.244D-01-0.133D+00 0.721D-01 0.348D+00-0.171D+00-0.508D+00
 Coeff:      0.384D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.69D-06 DE= 1.36D-11 OVMax= 2.43D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.45D-09    CP:  1.00D+00  2.78D+00  3.00D+00  1.50D+00  1.74D+00
 E= -2905.09824370458     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 5.06D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.09824370460     IErMin=20 ErrMin= 5.06D-09
 ErrMax= 5.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-14 BMatP= 7.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-04 0.115D-03-0.525D-04-0.428D-04 0.275D-03 0.186D-02
 Coeff-Com:  0.178D-02-0.339D-02-0.282D-02 0.835D-03 0.907D-02 0.664D-03
 Coeff-Com: -0.391D-01-0.218D-01 0.117D+00 0.411D-01-0.163D+00-0.763D-01
 Coeff-Com:  0.159D+00 0.975D+00
 Coeff:     -0.871D-04 0.115D-03-0.525D-04-0.428D-04 0.275D-03 0.186D-02
 Coeff:      0.178D-02-0.339D-02-0.282D-02 0.835D-03 0.907D-02 0.664D-03
 Coeff:     -0.391D-01-0.218D-01 0.117D+00 0.411D-01-0.163D+00-0.763D-01
 Coeff:      0.159D+00 0.975D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.33D-09 MaxDP=5.07D-07 DE= 6.37D-12 OVMax= 3.80D-07

 Error on total polarization charges =  0.01672
 SCF Done:  E(UBHandHLYP) =  -2905.09824370     A.U. after   26 cycles
            NFock= 26  Conv=0.23D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900698610046D+03 PE=-1.118194698679D+04 EE= 3.222315422889D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 29 21:08:21 2021, MaxMem=  4294967296 cpu:     11731.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.91441214D+02


 **** Warning!!: The largest beta MO coefficient is  0.90130659D+02

 Leave Link  801 at Thu Jul 29 21:08:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 21:08:23 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 21:08:23 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 21:22:41 2021, MaxMem=  4294967296 cpu:     13715.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.60D+02 1.71D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.34D+01 6.05D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.67D-01 7.57D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-03 4.50D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.69D-05 6.89D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.38D-07 4.88D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.81D-09 2.88D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.81D-11 3.90D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.65D-13 2.85D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.11D-15 3.70D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.20D-16 1.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 29 22:40:49 2021, MaxMem=  4294967296 cpu:     74963.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu Jul 29 22:41:08 2021, MaxMem=  4294967296 cpu:       302.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 29 22:41:08 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 29 22:50:57 2021, MaxMem=  4294967296 cpu:      9430.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 4.97247967D-01 3.75943055D+00 3.45044788D+00
 Polarizability= 2.45728032D+02-1.11674189D+00 2.02352250D+02
                -1.71643094D+00-2.59248064D-01 2.02587926D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000015975   -0.000165561   -0.000020248
      2        6           0.000005925   -0.000107157   -0.000027158
      3        6           0.000011269    0.000006395   -0.000019025
      4        1          -0.000014187   -0.000018480   -0.000024749
      5        1          -0.000003471    0.000013853   -0.000020080
      6        1           0.000003954   -0.000014602    0.000001438
      7        6          -0.000023935    0.000024952   -0.000016677
      8        1          -0.000023043   -0.000019091   -0.000084656
      9        1          -0.000003346    0.000072798   -0.000006830
     10        1           0.000002418    0.000010148   -0.000006329
     11        6           0.000115292    0.000180200    0.000220756
     12        8          -0.000272134   -0.000038504   -0.000395784
     13        7          -0.000009435   -0.000530488    0.000426796
     14        1          -0.000120201   -0.000076115   -0.000340336
     15        1          -0.000099731    0.000244555    0.000063386
     16       29          -0.000035043    0.000664243   -0.000020517
     17        1           0.000125558    0.000695837   -0.000796915
     18        1           0.000060411    0.000123814   -0.000171612
     19        1           0.000081526    0.000256266    0.000140610
     20        6          -0.000041252   -0.000798417   -0.000397784
     21        6           0.000588314   -0.000454748   -0.000679780
     22        1           0.000130436   -0.000310397   -0.000330280
     23        6           0.000333241    0.000593713    0.000407937
     24        1           0.000034343    0.000005807    0.000109984
     25        8          -0.000573836   -0.000479228    0.001398011
     26        6          -0.001137189    0.000170991    0.000597129
     27        1           0.000113388    0.000118497    0.000047668
     28        7          -0.000790447   -0.000489045   -0.000021969
     29        6          -0.000420931   -0.000235934    0.000703950
     30        8           0.000329394    0.001167035   -0.001102894
     31        1           0.000076196   -0.000090343   -0.000057962
     32        1          -0.000008997   -0.000071883    0.000041656
     33       17           0.000021420    0.000100803   -0.000103413
     34        1           0.000088909    0.000012086   -0.000004613
     35        1          -0.000034474   -0.000005292    0.000261832
     36        8           0.000056539    0.000047143   -0.000065721
     37        1           0.000023997    0.000095672   -0.000033838
     38        1           0.001541778    0.000124150    0.000317780
     39        1           0.000195518   -0.000858245   -0.000870622
     40        1          -0.000344148    0.000034569    0.000880860
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001541778 RMS     0.000398139
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 29 22:50:57 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001830771 RMS     0.000291710
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29171D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.15D-03 DEPred=-2.95D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 6.68D-01 DXNew= 4.0363D+00 2.0044D+00
 Trust test= 1.07D+00 RLast= 6.68D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  0  1  0
     Eigenvalues ---    0.00036   0.00146   0.00169   0.00209   0.00228
     Eigenvalues ---    0.00260   0.00309   0.00322   0.00330   0.00383
     Eigenvalues ---    0.00666   0.00824   0.00903   0.01250   0.01402
     Eigenvalues ---    0.01662   0.01750   0.02008   0.02051   0.02591
     Eigenvalues ---    0.03011   0.03260   0.03438   0.03578   0.03740
     Eigenvalues ---    0.03908   0.03912   0.04255   0.04347   0.04569
     Eigenvalues ---    0.04582   0.04710   0.04728   0.04768   0.04811
     Eigenvalues ---    0.04830   0.04846   0.04866   0.04884   0.04989
     Eigenvalues ---    0.05016   0.05055   0.05099   0.05205   0.05304
     Eigenvalues ---    0.05633   0.05814   0.06081   0.06332   0.07678
     Eigenvalues ---    0.08063   0.09297   0.09665   0.12639   0.12664
     Eigenvalues ---    0.12754   0.12903   0.13113   0.13353   0.13861
     Eigenvalues ---    0.14266   0.14609   0.15090   0.15215   0.15645
     Eigenvalues ---    0.15827   0.16010   0.16073   0.17314   0.17901
     Eigenvalues ---    0.19007   0.19150   0.19503   0.19671   0.20994
     Eigenvalues ---    0.21228   0.23879   0.24808   0.27560   0.27904
     Eigenvalues ---    0.30389   0.30475   0.31166   0.31398   0.31755
     Eigenvalues ---    0.32094   0.34075   0.34301   0.34677   0.34959
     Eigenvalues ---    0.35013   0.35025   0.35154   0.35197   0.35311
     Eigenvalues ---    0.35362   0.35406   0.35683   0.36048   0.36160
     Eigenvalues ---    0.36186   0.36261   0.36882   0.37952   0.46948
     Eigenvalues ---    0.47103   0.47546   0.47708   0.49877   0.50348
     Eigenvalues ---    0.54792   0.54995   0.79732   0.81325
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-2.62807135D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.15D-03 SmlDif=  1.00D-05
 RMS Error=  0.4613885375D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.96578   -0.96578
 Iteration  1 RMS(Cart)=  0.18569107 RMS(Int)=  0.03046566
 Iteration  2 RMS(Cart)=  0.08306893 RMS(Int)=  0.00285396
 Iteration  3 RMS(Cart)=  0.00338243 RMS(Int)=  0.00224927
 Iteration  4 RMS(Cart)=  0.00000407 RMS(Int)=  0.00224927
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00224927
 ITry= 1 IFail=0 DXMaxC= 1.00D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92100   0.00007   0.00025  -0.00072  -0.00048   2.92052
    R2        2.85181   0.00014   0.00114   0.00004   0.00061   2.85242
    R3        2.79320   0.00000   0.00110  -0.00275  -0.00205   2.79115
    R4        2.05039   0.00014  -0.00018   0.00100   0.00083   2.05122
    R5        2.88048  -0.00004  -0.00015  -0.00025  -0.00040   2.88008
    R6        2.88230   0.00014   0.00081   0.00023   0.00104   2.88335
    R7        2.05588   0.00000   0.00031  -0.00038  -0.00007   2.05581
    R8        2.05203   0.00001  -0.00001   0.00020   0.00020   2.05223
    R9        2.05066   0.00002  -0.00004   0.00017   0.00013   2.05079
   R10        2.04753  -0.00002   0.00004  -0.00015  -0.00011   2.04742
   R11        2.05189   0.00002   0.00004   0.00087   0.00091   2.05280
   R12        2.05469   0.00006  -0.00013  -0.00005  -0.00019   2.05450
   R13        2.04961   0.00000  -0.00003  -0.00005  -0.00007   2.04954
   R14        2.29894  -0.00019   0.00000  -0.00088  -0.00098   2.29796
   R15        2.45083  -0.00010   0.00037  -0.00006   0.00032   2.45115
   R16        3.81591  -0.00011   0.01094  -0.00890   0.00254   3.81845
   R17        1.90410   0.00003  -0.00025  -0.00019  -0.00045   1.90365
   R18        1.90702   0.00002   0.00022   0.00055   0.00077   1.90780
   R19        3.88369   0.00029  -0.00353   0.01105   0.00779   3.89148
   R20        3.87393   0.00032  -0.00187  -0.01539  -0.01676   3.85717
   R21        3.88207   0.00037  -0.02538  -0.02084  -0.04294   3.83913
   R22        4.58523   0.00014  -0.00273   0.01879   0.01606   4.60129
   R23        2.05767  -0.00022  -0.00112  -0.00105  -0.00218   2.05549
   R24        2.05369  -0.00022  -0.00504   0.00395  -0.00109   2.05261
   R25        2.04523   0.00029   0.00528  -0.00417   0.00111   2.04634
   R26        2.88588  -0.00008   0.00029  -0.00404  -0.00375   2.88213
   R27        2.05053   0.00002  -0.00002   0.00028   0.00026   2.05079
   R28        2.88083   0.00021   0.00227  -0.00058   0.00169   2.88252
   R29        2.89460   0.00183   0.00889   0.00477   0.01365   2.90825
   R30        2.05265  -0.00038  -0.00246   0.00154  -0.00092   2.05173
   R31        2.05246  -0.00010   0.00169  -0.00018   0.00150   2.05397
   R32        2.05007   0.00000   0.00000  -0.00016  -0.00016   2.04991
   R33        2.44644  -0.00012   0.00387  -0.00096   0.00291   2.44935
   R34        1.81798  -0.00012  -0.00045  -0.00107  -0.00152   1.81646
   R35        2.78617   0.00056  -0.00217  -0.00348  -0.00820   2.77797
   R36        2.86222   0.00067  -0.00723   0.00118  -0.00887   2.85335
   R37        2.05876  -0.00033   0.00367  -0.00370  -0.00003   2.05874
   R38        1.90902   0.00022  -0.00034   0.00041   0.00007   1.90909
   R39        1.90614  -0.00032  -0.00275   0.00082  -0.00193   1.90421
   R40        2.29921   0.00025  -0.00036  -0.00060  -0.00069   2.29852
   R41        1.81677   0.00004  -0.00038   0.00023  -0.00015   1.81662
    A1        1.99020   0.00010  -0.00230   0.00590   0.00396   1.99416
    A2        1.96091  -0.00028  -0.00202   0.00127  -0.00039   1.96051
    A3        1.88991   0.00005   0.00339   0.00117   0.00437   1.89428
    A4        1.87629   0.00003   0.00184  -0.00036   0.00065   1.87695
    A5        1.84822  -0.00003   0.00085  -0.00609  -0.00509   1.84313
    A6        1.89305   0.00014  -0.00166  -0.00273  -0.00425   1.88880
    A7        1.96949   0.00006   0.00070   0.00163   0.00233   1.97182
    A8        1.96304   0.00003  -0.00146  -0.00122  -0.00268   1.96037
    A9        1.81125  -0.00004   0.00014  -0.00023  -0.00009   1.81115
   A10        1.94849  -0.00004   0.00001   0.00114   0.00116   1.94965
   A11        1.86831   0.00000   0.00066  -0.00037   0.00028   1.86860
   A12        1.89399   0.00000   0.00006  -0.00117  -0.00112   1.89288
   A13        1.94399  -0.00001  -0.00014  -0.00144  -0.00158   1.94242
   A14        1.90483  -0.00004   0.00007   0.00072   0.00079   1.90562
   A15        1.95369   0.00003  -0.00029   0.00054   0.00025   1.95394
   A16        1.88353   0.00000   0.00049  -0.00093  -0.00044   1.88310
   A17        1.89126   0.00001   0.00001   0.00061   0.00062   1.89188
   A18        1.88432   0.00001  -0.00011   0.00049   0.00038   1.88469
   A19        1.96839   0.00001   0.00002  -0.00051  -0.00049   1.96790
   A20        1.93857   0.00007  -0.00017   0.00090   0.00073   1.93930
   A21        1.91479   0.00001   0.00027   0.00087   0.00113   1.91593
   A22        1.88252  -0.00002  -0.00022   0.00076   0.00054   1.88306
   A23        1.88040  -0.00004  -0.00013  -0.00257  -0.00271   1.87769
   A24        1.87590  -0.00004   0.00024   0.00050   0.00074   1.87664
   A25        2.14215  -0.00009   0.00161  -0.00126  -0.00042   2.14172
   A26        2.00843   0.00017  -0.00237   0.00148  -0.00050   2.00793
   A27        2.13243  -0.00008   0.00081  -0.00032   0.00088   2.13331
   A28        2.02149   0.00019  -0.00501   0.00546   0.00070   2.02219
   A29        1.90794   0.00010  -0.00046   0.00213   0.00153   1.90946
   A30        1.92797  -0.00011  -0.00166  -0.00151  -0.00334   1.92463
   A31        1.97351  -0.00007  -0.00052  -0.00052  -0.00168   1.97183
   A32        1.85085  -0.00003  -0.00103   0.00126   0.00046   1.85131
   A33        1.94536   0.00008   0.00645   0.02331   0.02990   1.97526
   A34        1.85378   0.00002  -0.00291  -0.02530  -0.02809   1.82569
   A35        1.41000  -0.00006   0.00169  -0.00303  -0.00263   1.40737
   A36        2.78846   0.00022  -0.00477   0.03782   0.03242   2.82088
   A37        1.59247  -0.00007  -0.00145   0.00196   0.00194   1.59441
   A38        1.78081  -0.00008   0.00263  -0.02979  -0.02706   1.75375
   A39        1.77565   0.00001  -0.00198   0.00481   0.00397   1.77962
   A40        2.77315  -0.00039  -0.00182  -0.02114  -0.02417   2.74898
   A41        1.77697   0.00012  -0.01093  -0.01641  -0.02760   1.74937
   A42        1.38379   0.00007  -0.00063   0.00332   0.00158   1.38537
   A43        1.69495  -0.00014   0.00345  -0.00641  -0.00268   1.69228
   A44        1.72701   0.00026   0.01315   0.03670   0.05133   1.77833
   A45        1.89176   0.00004  -0.00174   0.00249   0.00072   1.89248
   A46        1.94305  -0.00006   0.00063  -0.00417  -0.00356   1.93949
   A47        1.87873   0.00002   0.00327  -0.00057   0.00266   1.88139
   A48        1.95616  -0.00005  -0.00923   0.00939   0.00016   1.95632
   A49        1.88647  -0.00006  -0.00147   0.00081  -0.00063   1.88584
   A50        1.90525   0.00011   0.00896  -0.00812   0.00083   1.90609
   A51        1.85755   0.00010   0.01605  -0.01015   0.00598   1.86352
   A52        1.88846  -0.00009  -0.00806   0.00872   0.00068   1.88914
   A53        1.80867  -0.00004   0.01900  -0.01693   0.00210   1.81077
   A54        1.95374  -0.00046  -0.00478  -0.00087  -0.00578   1.94796
   A55        1.96204   0.00049  -0.01782   0.02933   0.01139   1.97343
   A56        1.98150   0.00002  -0.00055  -0.01214  -0.01288   1.96862
   A57        1.94335   0.00032   0.00207  -0.00378  -0.00172   1.94163
   A58        1.96501  -0.00003   0.00318   0.00740   0.01055   1.97556
   A59        1.91386  -0.00017  -0.00504   0.00435  -0.00070   1.91316
   A60        1.89112  -0.00009   0.00684  -0.01144  -0.00463   1.88648
   A61        1.88071  -0.00011   0.00110  -0.00260  -0.00150   1.87921
   A62        1.86634   0.00006  -0.00847   0.00594  -0.00255   1.86379
   A63        1.92968   0.00011   0.00162  -0.00068   0.00094   1.93062
   A64        1.99906  -0.00056   0.01833  -0.04780  -0.02466   1.97440
   A65        2.07507   0.00053  -0.04127   0.00485  -0.02953   2.04554
   A66        1.88656   0.00017  -0.00227   0.00993   0.00465   1.89121
   A67        1.83037   0.00005   0.01225   0.02846   0.02740   1.85777
   A68        1.84553   0.00012   0.00890   0.00957   0.02090   1.86643
   A69        1.80570  -0.00032   0.00867  -0.00005   0.00899   1.81468
   A70        1.90988   0.00021   0.02752   0.03022   0.04579   1.95567
   A71        1.81526  -0.00004  -0.00953  -0.00740  -0.01483   1.80043
   A72        2.02815   0.00002  -0.01416  -0.00606  -0.01620   2.01196
   A73        1.93186  -0.00001  -0.00986   0.00145  -0.00640   1.92546
   A74        1.91774  -0.00013   0.01049  -0.01932  -0.00334   1.91440
   A75        1.85722  -0.00005  -0.00709   0.00116  -0.00845   1.84877
   A76        2.04783   0.00032  -0.02381  -0.00640  -0.02295   2.02487
   A77        2.13819  -0.00037   0.00199  -0.00948  -0.00065   2.13754
   A78        2.09664   0.00006   0.02163   0.01483   0.02157   2.11821
   A79        1.99701   0.00014   0.01419   0.01865   0.01858   2.01560
   A80        1.93240  -0.00007   0.00041  -0.00059  -0.00018   1.93222
    D1       -1.34061  -0.00009  -0.00691  -0.01804  -0.02522  -1.36583
    D2        0.88287  -0.00008  -0.00754  -0.01612  -0.02393   0.85894
    D3        2.92640  -0.00009  -0.00810  -0.01824  -0.02661   2.89979
    D4        2.80207   0.00001  -0.00599  -0.02313  -0.02886   2.77321
    D5       -1.25764   0.00002  -0.00662  -0.02121  -0.02757  -1.28521
    D6        0.78589   0.00001  -0.00718  -0.02333  -0.03025   0.75564
    D7        0.71171  -0.00003  -0.00494  -0.02129  -0.02622   0.68549
    D8        2.93519  -0.00002  -0.00557  -0.01938  -0.02494   2.91025
    D9       -1.30447  -0.00004  -0.00613  -0.02149  -0.02761  -1.33208
   D10       -2.14088   0.00016   0.00321  -0.05451  -0.05132  -2.19220
   D11        1.02060   0.00011   0.00046  -0.04926  -0.04883   0.97177
   D12        0.04521  -0.00010   0.00039  -0.04900  -0.04854  -0.00332
   D13       -3.07649  -0.00015  -0.00235  -0.04375  -0.04605  -3.12254
   D14        2.06615   0.00006  -0.00023  -0.05527  -0.05557   2.01058
   D15       -1.05555   0.00001  -0.00298  -0.05001  -0.05309  -1.10864
   D16       -1.91066   0.00014   0.01571   0.10500   0.12066  -1.79000
   D17        0.11956   0.00010   0.01324   0.10691   0.12019   0.23975
   D18        2.19434   0.00000   0.00803   0.07333   0.08138   2.27572
   D19        2.16900   0.00018   0.01869   0.09681   0.11536   2.28436
   D20       -2.08397   0.00014   0.01622   0.09872   0.11489  -1.96908
   D21       -0.00918   0.00004   0.01101   0.06514   0.07608   0.06689
   D22        0.17787   0.00013   0.01759   0.10543   0.12304   0.30091
   D23        2.20809   0.00009   0.01511   0.10734   0.12257   2.33066
   D24       -2.00031  -0.00001   0.00991   0.07376   0.08376  -1.91656
   D25       -0.90969  -0.00001  -0.00288  -0.01056  -0.01345  -0.92314
   D26       -2.98756   0.00001  -0.00345  -0.00900  -0.01244  -3.00000
   D27        1.21078   0.00001  -0.00318  -0.01042  -0.01360   1.19718
   D28       -3.14082  -0.00006  -0.00148  -0.01122  -0.01270   3.12966
   D29        1.06450  -0.00003  -0.00205  -0.00965  -0.01170   1.05280
   D30       -1.02036  -0.00004  -0.00178  -0.01107  -0.01285  -1.03321
   D31        1.07202  -0.00003  -0.00197  -0.01021  -0.01218   1.05984
   D32       -1.00585   0.00000  -0.00253  -0.00865  -0.01118  -1.01703
   D33       -3.09070  -0.00001  -0.00226  -0.01007  -0.01233  -3.10303
   D34        0.89924   0.00001  -0.00169   0.00110  -0.00059   0.89865
   D35       -1.21641  -0.00003  -0.00130  -0.00017  -0.00146  -1.21788
   D36        2.99533  -0.00003  -0.00166  -0.00189  -0.00355   2.99178
   D37        3.13382   0.00007  -0.00193   0.00327   0.00134   3.13516
   D38        1.01817   0.00004  -0.00154   0.00200   0.00046   1.01863
   D39       -1.05327   0.00004  -0.00191   0.00028  -0.00163  -1.05490
   D40       -1.09439   0.00004  -0.00109   0.00276   0.00167  -1.09272
   D41        3.07314   0.00001  -0.00069   0.00149   0.00079   3.07394
   D42        1.00171   0.00001  -0.00106  -0.00024  -0.00130   1.00041
   D43       -0.05879   0.00011  -0.01184   0.00600  -0.00594  -0.06473
   D44        3.06152   0.00016  -0.00894   0.00040  -0.00862   3.05290
   D45        3.12740   0.00007   0.00035  -0.00445  -0.00410   3.12330
   D46        0.00557   0.00002  -0.00239   0.00078  -0.00161   0.00396
   D47        0.03830  -0.00006   0.01386   0.02680   0.04066   0.07896
   D48       -1.68898   0.00003   0.01632   0.01111   0.02622  -1.66276
   D49       -2.76040   0.00032   0.01587   0.04939   0.06657  -2.69382
   D50        1.78752   0.00007   0.00258   0.01308   0.01540   1.80293
   D51       -0.01227   0.00001  -0.01328  -0.05252  -0.06571  -0.07798
   D52        2.77292   0.00023  -0.01809  -0.01376  -0.03244   2.74047
   D53        1.19118   0.00009  -0.01073  -0.03048  -0.04066   1.15052
   D54       -1.76593   0.00012  -0.01769  -0.02337  -0.04112  -1.80704
   D55       -2.16999  -0.00015  -0.01724  -0.07296  -0.09021  -2.26020
   D56        0.61519   0.00007  -0.02205  -0.03420  -0.05694   0.55825
   D57       -0.96655  -0.00006  -0.01469  -0.05092  -0.06516  -1.03170
   D58        2.35953  -0.00004  -0.02165  -0.04381  -0.06562   2.29392
   D59        2.10497  -0.00016  -0.01763  -0.07180  -0.08924   2.01573
   D60       -1.39303   0.00006  -0.02244  -0.03305  -0.05597  -1.44901
   D61       -2.97477  -0.00008  -0.01507  -0.04976  -0.06419  -3.03896
   D62        0.35131  -0.00005  -0.02204  -0.04265  -0.06465   0.28666
   D63       -0.64959  -0.00002  -0.04002  -0.01068  -0.05167  -0.70126
   D64       -2.71428  -0.00008  -0.03664  -0.02270  -0.05783  -2.77211
   D65        1.53436  -0.00001  -0.01348  -0.01596  -0.02975   1.50460
   D66       -2.31138   0.00004  -0.03730  -0.03224  -0.07128  -2.38266
   D67        1.90711  -0.00003  -0.03392  -0.04427  -0.07744   1.82967
   D68       -0.12744   0.00005  -0.01075  -0.03752  -0.04936  -0.17680
   D69        0.45493  -0.00036  -0.03924  -0.05349  -0.09576   0.35916
   D70       -1.60976  -0.00042  -0.03586  -0.06551  -0.10193  -1.71169
   D71        2.63887  -0.00035  -0.01270  -0.05877  -0.07385   2.56502
   D72        2.16210  -0.00006  -0.02646  -0.01451  -0.04271   2.11939
   D73        0.09740  -0.00012  -0.02308  -0.02654  -0.04887   0.04854
   D74       -1.93715  -0.00005   0.00009  -0.01980  -0.02079  -1.95793
   D75        2.66772   0.00012  -0.03332  -0.01138  -0.04491   2.62281
   D76        1.49590   0.00007  -0.03622  -0.03044  -0.06667   1.42923
   D77       -0.15974  -0.00013  -0.02899  -0.05171  -0.08031  -0.24005
   D78       -1.82848   0.00005  -0.03015  -0.03918  -0.06897  -1.89745
   D79       -1.12603  -0.00017  -0.00885   0.05903   0.05016  -1.07587
   D80        3.09723   0.00014  -0.00637   0.05518   0.04887  -3.13709
   D81        0.84258   0.00008   0.01434   0.04758   0.06189   0.90446
   D82        3.03497  -0.00015  -0.00047   0.05216   0.05166   3.08664
   D83        0.97505   0.00016   0.00202   0.04831   0.05037   1.02541
   D84       -1.27961   0.00010   0.02273   0.04071   0.06339  -1.21622
   D85        0.94560  -0.00011   0.00118   0.05063   0.05180   0.99740
   D86       -1.11433   0.00019   0.00366   0.04678   0.05051  -1.06383
   D87        2.91420   0.00014   0.02438   0.03917   0.06353   2.97773
   D88        3.12928   0.00013  -0.00503   0.08592   0.08088  -3.07302
   D89        1.00140   0.00003  -0.01765   0.09824   0.08057   1.08197
   D90       -1.07412   0.00008  -0.00562   0.08313   0.07749  -0.99663
   D91       -1.11249  -0.00007   0.00685   0.07843   0.08528  -1.02721
   D92        3.04281  -0.00017  -0.00577   0.09075   0.08497   3.12778
   D93        0.96729  -0.00012   0.00626   0.07564   0.08189   1.04918
   D94        1.13193   0.00022  -0.02297   0.10798   0.08504   1.21697
   D95       -0.99595   0.00013  -0.03559   0.12030   0.08473  -0.91122
   D96       -3.07147   0.00018  -0.02355   0.10519   0.08165  -2.98982
   D97       -0.92189   0.00063   0.12787   0.07400   0.19799  -0.72391
   D98       -3.10431   0.00062   0.13008   0.07477   0.20853  -2.89578
   D99        1.13013   0.00056   0.14835   0.06382   0.21229   1.34242
   D100      -2.92046   0.00031   0.10617   0.08212   0.18446  -2.73600
   D101       1.18030   0.00031   0.10838   0.08289   0.19500   1.37531
   D102      -0.86844   0.00024   0.12665   0.07194   0.19876  -0.66968
   D103       1.12256   0.00050   0.12955   0.06805   0.19374   1.31629
   D104      -1.05986   0.00050   0.13175   0.06881   0.20428  -0.85558
   D105      -3.10860   0.00043   0.15002   0.05786   0.20804  -2.90056
   D106      -3.09466  -0.00005   0.00042   0.04209   0.04251  -3.05215
   D107       0.01181   0.00008  -0.00608   0.00769   0.00162   0.01342
   D108      -2.93101   0.00042   0.12128   0.13278   0.25624  -2.67477
   D109      -0.94048   0.00048   0.12021   0.14193   0.26103  -0.67945
   D110       1.10569   0.00034   0.11207   0.13243   0.24492   1.35061
   D111      -0.62495   0.00073   0.09058   0.12679   0.22104  -0.40390
   D112       1.36559   0.00079   0.08952   0.13594   0.22583   1.59142
   D113      -2.87143   0.00065   0.08137   0.12644   0.20973  -2.66170
   D114       1.27691   0.00044   0.10801   0.14142   0.25084   1.52775
   D115      -3.01574   0.00051   0.10694   0.15057   0.25563  -2.76011
   D116      -0.96957   0.00037   0.09880   0.14107   0.23952  -0.73005
   D117      -0.35970  -0.00117  -0.13293  -0.26498  -0.39679  -0.75649
   D118       2.81615  -0.00129  -0.12629  -0.23095  -0.35594   2.46021
   D119      -2.62152  -0.00085  -0.13711  -0.22881  -0.36445  -2.98596
   D120       0.55433  -0.00097  -0.13047  -0.19477  -0.32359   0.23074
   D121       1.73098  -0.00088  -0.15415  -0.24938  -0.40136   1.32962
   D122      -1.37636  -0.00100  -0.14752  -0.21534  -0.36050  -1.73686
   D123       2.99104   0.00049   0.10245   0.18905   0.29642  -2.99573
   D124      -0.18664   0.00063   0.09506   0.15329   0.25248   0.06584
         Item               Value     Threshold  Converged?
 Maximum Force            0.001831     0.000450     NO 
 RMS     Force            0.000292     0.000300     YES
 Maximum Displacement     1.004004     0.001800     NO 
 RMS     Displacement     0.236923     0.001200     NO 
 Predicted change in Energy=-2.481123D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 29 22:50:58 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.871832   -1.022191    0.282931
      2          6           0       -4.168017   -0.851702   -0.541277
      3          6           0       -5.430721   -1.069865    0.283816
      4          1           0       -5.401200   -2.021765    0.805727
      5          1           0       -6.291489   -1.078492   -0.377045
      6          1           0       -5.577902   -0.283648    1.014612
      7          6           0       -4.206887    0.476010   -1.292102
      8          1           0       -3.311358    0.651843   -1.881289
      9          1           0       -4.324291    1.310842   -0.605613
     10          1           0       -5.053155    0.489393   -1.970291
     11          6           0       -2.528516    0.163870    1.151139
     12          8           0       -1.451873    0.726756    1.098949
     13          7           0       -1.698550   -1.305069   -0.568514
     14          1           0       -1.478936   -2.287023   -0.520218
     15          1           0       -1.914338   -1.114193   -1.536098
     16         29           0       -0.088218   -0.092810   -0.146739
     17          1           0        3.749958   -2.210309   -1.347143
     18          1           0        4.679203   -2.864016    0.842165
     19          1           0        5.354593   -1.252130    1.046783
     20          6           0        5.035556   -1.983747    0.314953
     21          6           0        3.963953   -1.431083   -0.619033
     22          1           0        4.749135    0.590114   -0.683304
     23          6           0        4.455179   -0.197691   -1.370153
     24          1           0        3.715311    0.209733   -2.054242
     25          8           0        3.480344    0.321432    1.692972
     26          6           0        2.612539   -1.203733    0.081288
     27          1           0        5.902507   -2.275260   -0.269123
     28          7           0        1.473423   -1.204483   -0.847919
     29          6           0        2.473752    0.039700    0.926564
     30          8           0        1.442431    0.684405    0.939705
     31          1           0        3.279219    1.077326    2.251663
     32          1           0        5.324010   -0.456200   -1.965994
     33         17           0       -0.211496    1.457490   -2.020264
     34          1           0       -4.119537   -1.658072   -1.269916
     35          1           0       -3.004321   -1.855369    0.965923
     36          8           0       -3.458859    0.525717    1.979373
     37          1           0       -3.169438    1.272989    2.510355
     38          1           0        2.449000   -2.019528    0.784569
     39          1           0        1.721680   -0.735664   -1.707673
     40          1           0        1.245892   -2.151787   -1.105267
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545471   0.000000
     3  C    2.559333   1.524072   0.000000
     4  H    2.769506   2.168918   1.085992   0.000000
     5  H    3.483215   2.141853   1.085234   1.755372   0.000000
     6  H    2.898900   2.175144   1.083449   1.759519   1.754335
     7  C    2.551020   1.525800   2.524087   3.473636   2.756695
     8  H    2.771177   2.188640   3.484775   4.328473   3.760052
     9  H    2.888285   2.169137   2.771829   3.775961   3.103389
    10  H    3.481388   2.150369   2.766738   3.759432   2.555418
    11  C    1.509434   2.565857   3.270649   3.626103   4.247208
    12  O    2.396036   3.543912   4.441117   4.820533   5.372091
    13  N    1.477014   2.510887   3.835477   4.013951   4.602508
    14  H    2.045729   3.048237   4.212428   4.148813   4.964041
    15  H    2.057699   2.477427   3.959672   4.297213   4.528148
    16  Cu   2.965952   4.168493   5.448151   5.732001   6.285314
    17  H    6.922202   8.074006   9.393909   9.402877  10.151490
    18  H    7.792509   9.178051  10.283059  10.115594  11.181710
    19  H    8.265011   9.662421  10.813803  10.785988  11.734081
    20  C    7.965702   9.312380  10.506146  10.448358  11.384212
    21  C    6.907148   8.152954   9.444867   9.491308  10.264354
    22  H    7.849349   9.034081  10.359552  10.586238  11.170202
    23  C    7.556294   8.687594  10.061179  10.257188  10.828340
    24  H    7.097216   8.097072   9.526479   9.811717  10.227832
    25  O    6.644071   8.053915   9.128445   9.228196  10.086301
    26  C    5.491079   6.818171   8.046923   8.087892   8.916695
    27  H    8.880539  10.174284  11.410556  11.357524  12.253058
    28  N    4.493695   5.660771   6.997582   7.117790   7.780196
    29  C    5.487909   6.860193   8.007806   8.141198   8.931920
    30  O    4.685797   6.002505   7.123755   7.360475   8.040843
    31  H    6.791120   8.184314   9.184003   9.329779  10.156579
    32  H    8.517620   9.606499  11.004657  11.187652  11.740180
    33  Cl   4.304755   4.813921   6.239921   6.857439   6.789527
    34  H    2.091039   1.087888   2.116430   2.466420   2.418782
    35  H    1.085457   2.152484   2.640020   2.407982   3.634910
    36  O    2.370345   2.958693   3.051071   3.411715   4.018704
    37  H    3.212139   3.850185   3.944596   4.329194   4.859397
    38  H    5.436689   6.848840   7.952523   7.850229   8.867415
    39  H    5.014474   6.005204   7.431996   7.662027   8.130127
    40  H    4.489848   5.596314   6.904873   6.917560   7.648162
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788851   0.000000
     8  H    3.794550   1.086293   0.000000
     9  H    2.595971   1.087196   1.757174   0.000000
    10  H    3.127714   1.084568   1.751619   1.751675   0.000000
    11  C    3.085072   2.980568   3.169634   2.761618   4.027790
    12  O    4.248782   3.656515   3.513562   3.390793   4.737701
    13  N    4.312651   3.160312   2.855527   3.706600   4.054435
    14  H    4.813599   3.958771   3.721185   4.587806   4.752498
    15  H    4.540664   2.800725   2.278093   3.543229   3.551364
    16  Cu   5.614427   4.312638   3.735211   4.486103   5.321175
    17  H    9.813200   8.398257   7.638024   8.839789   9.228841
    18  H   10.578102   9.730028   9.144808  10.029377  10.671178
    19  H   10.975356   9.993936   9.343309  10.147908  10.975284
    20  C   10.771507   9.698236   9.024455   9.965365  10.635829
    21  C    9.748456   8.417401   7.672158   8.730024   9.317852
    22  H   10.502099   8.977415   8.149265   9.102338   9.886929
    23  C   10.312963   8.688576   7.829563   8.940877   9.551998
    24  H    9.799240   7.963227   7.042688   8.242947   8.773327
    25  O    9.103742   8.247914   7.681909   8.196021   9.288074
    26  C    8.294635   7.156277   6.510562   7.410434   8.114094
    27  H   11.722384  10.526909   9.801139  10.842544  11.426452
    28  N    7.351064   5.940309   5.235258   6.324481   6.835580
    29  C    8.058625   7.052927   6.459586   7.083555   8.077643
    30  O    7.087159   6.077762   5.527891   6.002959   7.120305
    31  H    9.046057   8.304314   7.790894   8.126003   9.359435
    32  H   11.303339   9.600060   8.706579   9.902666  10.420159
    33  Cl   6.406274   4.178118   3.205858   4.351761   4.937750
    34  H    3.038905   2.135984   2.522427   3.049209   2.444131
    35  H    3.015957   3.461238   3.806179   3.773187   4.279834
    36  O    2.464991   3.356272   3.865537   2.836820   4.259453
    37  H    3.234358   4.021213   4.437623   3.323308   4.923271
    38  H    8.215678   7.405478   6.886563   7.674728   8.376531
    39  H    7.803784   6.065373   5.223675   6.477383   6.889711
    40  H    7.385662   6.055826   5.406577   6.577720   6.884918
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216028   0.000000
    13  N    2.409114   2.640000   0.000000
    14  H    3.146732   3.421301   1.007371   0.000000
    15  H    3.038404   3.247528   1.009562   1.611557   0.000000
    16  Cu   2.775864   2.020639   2.059281   2.624529   2.511623
    17  H    7.162218   6.455135   5.577811   5.294434   5.772471
    18  H    7.823986   7.109829   6.715360   6.333378   7.224457
    19  H    8.009953   7.088490   7.235939   7.086862   7.715416
    20  C    7.907379   7.074476   6.825636   6.574808   7.244552
    21  C    6.915890   6.077738   5.664130   5.510666   5.957829
    22  H    7.517384   6.453495   6.721424   6.862462   6.930641
    23  C    7.433682   6.468719   6.303753   6.348340   6.437255
    24  H    7.018685   6.075337   5.814801   5.963826   5.806393
    25  O    6.035297   4.984367   5.880542   6.024675   6.449069
    26  C    5.426358   4.613227   4.360963   4.274985   4.807969
    27  H    8.890930   8.060436   7.668571   7.385722   8.003522
    28  N    4.678048   4.009655   3.185844   3.161599   3.458130
    29  C    5.008845   3.989021   4.631606   4.809424   5.162509
    30  O    4.010496   2.898991   4.012294   4.415331   4.542296
    31  H    5.981249   4.882098   6.197370   6.453077   6.791385
    32  H    8.471314   7.530329   7.210401   7.191819   7.280896
    33  Cl   4.135194   3.435403   3.456970   4.228229   3.122121
    34  H    3.422328   4.291312   2.545142   2.816096   2.286823
    35  H    2.082791   3.015818   2.088627   2.172956   2.827987
    36  O    1.297091   2.200808   3.597526   4.252006   4.175330
    37  H    1.867724   2.289206   4.276602   4.971504   4.862889
    38  H    5.447684   4.780975   4.420799   4.147615   5.024325
    39  H    5.200589   4.481879   3.649641   3.749761   3.659692
    40  H    4.969888   4.519127   3.110430   2.790208   3.353993
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.544928   0.000000
    18  H    5.602304   2.466556   0.000000
    19  H    5.691460   3.037078   1.759601   0.000000
    20  C    5.481046   2.113447   1.086192   1.082877   0.000000
    21  C    4.293498   1.087719   2.167944   2.177349   1.525156
    22  H    4.914700   3.046540   3.776633   2.598777   2.775484
    23  C    4.706400   2.132720   3.471861   2.786102   2.523175
    24  H    4.265787   2.521466   4.331996   3.800085   3.488192
    25  O    4.036183   3.965438   3.508305   2.531099   3.103460
    26  C    2.929204   2.085026   2.758001   2.907470   2.556176
    27  H    6.377057   2.408280   1.754442   1.754598   1.085232
    28  N    2.041125   2.538410   3.985907   4.319218   3.827312
    29  C    2.780868   3.443979   3.647287   3.159513   3.321332
    30  O    2.031579   4.351290   4.803904   4.366537   4.518838
    31  H    4.296648   4.897095   4.413707   3.344439   4.025634
    32  H    5.721360   2.436702   3.754879   3.116291   2.760313
    33  Cl   2.434897   5.440493   7.126559   6.908702   6.695290
    34  H    4.468009   7.889226   9.128691   9.761712   9.296967
    35  H    3.584450   7.148185   7.750434   8.381043   8.067209
    36  O    4.032883   8.397535   8.888846   9.039215   9.012369
    37  H    4.291790   8.653999   9.027669   9.009848   9.096595
    38  H    3.319195   2.504613   2.385431   3.016641   2.629086
    39  H    2.474976   2.533471   4.447302   4.588226   4.078051
    40  H    2.634010   2.516401   4.010908   4.724629   4.050532
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169303   0.000000
    23  C    1.525365   1.085730   0.000000
    24  H    2.194065   1.758679   1.086912   0.000000
    25  O    2.941182   2.707158   3.256151   3.756234   0.000000
    26  C    1.538979   2.892669   2.552278   2.788276   2.382590
    27  H    2.143144   3.116438   2.761036   3.761073   4.057030
    28  N    2.511269   3.738711   3.190176   2.912264   3.579423
    29  C    2.602455   2.841126   3.042584   3.233510   1.296141
    30  O    3.641844   3.684744   3.897459   3.788801   2.202782
    31  H    3.873224   3.318442   4.015731   4.414035   0.961230
    32  H    2.148129   1.752298   1.084768   1.743321   4.170353
    33  Cl   5.267036   5.210342   4.994009   4.120420   5.358025
    34  H    8.112828   9.167976   8.698765   8.092509   8.393767
    35  H    7.158837   8.295566   7.990575   7.651111   6.878804
    36  O    8.104253   8.629320   8.624073   8.236420   6.948115
    37  H    8.245625   8.565603   8.680784   8.328614   6.767065
    38  H    2.147428   3.775646   3.462177   3.825179   2.714582
    39  H    2.587766   3.460131   2.806306   2.233484   3.971742
    40  H    2.853715   4.468644   3.766719   3.546175   4.351979
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.477765   0.000000
    28  N    1.470038   4.593295   0.000000
    29  C    1.509927   4.306399   2.386931   0.000000
    30  O    2.381407   5.487546   2.600857   1.216322   0.000000
    31  H    3.218418   4.947305   4.251465   1.865832   2.291159
    32  H    3.478829   2.554019   4.078853   4.091062   4.981037
    33  Cl   4.412913   7.374344   3.361464   4.231368   3.477722
    34  H    6.881353  10.090781   5.627168   7.153909   6.426906
    35  H    5.723314   9.001846   4.874820   5.796733   5.121010
    36  O    6.592086  10.026783   5.942607   6.044873   5.012857
    37  H    6.742831  10.129943   6.242757   5.989572   4.907413
    38  H    1.089436   3.619720   2.069074   2.064267   2.889378
    39  H    2.052584   4.681784   1.010247   2.847105   3.017149
    40  H    2.043145   4.732699   1.007662   3.230881   3.502074
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.931683   0.000000
    33  Cl   5.529826   5.857216   0.000000
    34  H    8.638606   9.545135   5.053962   0.000000
    35  H    7.052425   8.939514   5.262339   2.506314   0.000000
    36  O    6.766100   9.678268   5.235519   3.970304   2.627405
    37  H    6.456809   9.755329   5.413867   4.876911   3.492729
    38  H    3.525923   4.274959   5.199517   6.891824   5.458805
    39  H    4.624846   3.622377   2.940205   5.929779   5.544090
    40  H    5.082377   4.499657   3.998509   5.390612   4.737299
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961312   0.000000
    38  H    6.542831   6.736902   0.000000
    39  H    6.482543   6.763835   2.896303   0.000000
    40  H    6.230467   6.655595   2.244201   1.610798   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.79D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.742824    0.507783    0.902914
      2          6           0       -4.034546   -0.336948    0.982688
      3          6           0       -5.292666    0.511707    1.123089
      4          1           0       -5.208333    1.207721    1.952444
      5          1           0       -6.140656   -0.137111    1.317203
      6          1           0       -5.502800    1.076526    0.222709
      7          6           0       -4.149517   -1.330176   -0.169852
      8          1           0       -3.258573   -1.940075   -0.289317
      9          1           0       -4.332474   -0.818148   -1.111313
     10          1           0       -4.984230   -2.000211    0.005067
     11          6           0       -2.492160    1.131374   -0.448638
     12          8           0       -1.454420    0.974034   -1.062693
     13          7           0       -1.540378   -0.270167    1.264144
     14          1           0       -1.257080   -0.032586    2.201211
     15          1           0       -1.753327   -1.256913    1.278239
     16         29           0       -0.020453   -0.086613   -0.113089
     17          1           0        3.967455   -0.846182    1.930441
     18          1           0        4.903930    1.430392    2.085765
     19          1           0        5.468002    1.321441    0.422591
     20          6           0        5.209401    0.743941    1.301363
     21          6           0        4.118166   -0.281780    1.012907
     22          1           0        4.768867   -0.733349   -1.006635
     23          6           0        4.538308   -1.255803   -0.083221
     24          1           0        3.783784   -2.007482   -0.300129
     25          8           0        3.484029    1.647017   -1.115041
     26          6           0        2.744008    0.358190    0.747224
     27          1           0        6.102660    0.229256    1.640358
     28          7           0        1.621941   -0.556111    1.004187
     29          6           0        2.510242    0.947041   -0.623355
     30          8           0        1.438465    0.832929   -1.187014
     31          1           0        3.224741    2.048700   -1.948938
     32          1           0        5.431442   -1.788402    0.225601
     33         17           0       -0.216997   -2.224591   -1.261629
     34          1           0       -3.921584   -0.895996    1.909081
     35          1           0       -2.830469    1.338522    1.596027
     36          8           0       -3.457091    1.871881   -0.899194
     37          1           0       -3.225966    2.249222   -1.752609
     38          1           0        2.623921    1.205404    1.421522
     39          1           0        1.851916   -1.489628    0.693936
     40          1           0        1.461561   -0.626185    1.996533
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6988528      0.1656736      0.1586573
 Leave Link  202 at Thu Jul 29 22:50:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2152.8321907557 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2752
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.49D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     185
 GePol: Fraction of low-weight points (<1% of avg)   =       6.72%
 GePol: Cavity surface area                          =    368.455 Ang**2
 GePol: Cavity volume                                =    400.914 Ang**3
 Leave Link  301 at Thu Jul 29 22:50:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.96D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Jul 29 22:50:59 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 29 22:50:59 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997053   -0.076712   -0.000993   -0.000071 Ang=  -8.80 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75393054013    
 Leave Link  401 at Thu Jul 29 22:51:04 2021, MaxMem=  4294967296 cpu:        86.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22720512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2736.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1967    696.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2736.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.70D-09 for   2019   2004.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    663.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.69D-15 for   1938    482.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    669.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.15D-16 for   2738   1515.
 E= -2904.87452035719    
 DIIS: error= 9.78D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.87452035719     IErMin= 1 ErrMin= 9.78D-03
 ErrMax= 9.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-01 BMatP= 5.82D-01
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.447 Goal=   None    Shift=    0.000
 Gap=     0.448 Goal=   None    Shift=    0.000
 GapD=    0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.28D-03 MaxDP=8.17D-01              OVMax= 7.14D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.15D-03    CP:  9.52D-01
 E= -2905.09171759691     Delta-E=       -0.217197239726 Rises=F Damp=F
 DIIS: error= 2.12D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09171759691     IErMin= 2 ErrMin= 2.12D-03
 ErrMax= 2.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-02 BMatP= 5.82D-01
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02
 Coeff-Com: -0.995D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.974D-01 0.110D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.94D-04 MaxDP=5.47D-02 DE=-2.17D-01 OVMax= 1.76D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.29D-04    CP:  9.44D-01  1.04D+00
 E= -2905.09884171939     Delta-E=       -0.007124122473 Rises=F Damp=F
 DIIS: error= 1.24D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09884171939     IErMin= 3 ErrMin= 1.24D-03
 ErrMax= 1.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.75D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
 Coeff-Com: -0.619D-01 0.485D+00 0.577D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.612D-01 0.479D+00 0.582D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=1.97D-02 DE=-7.12D-03 OVMax= 1.04D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.71D-04    CP:  9.43D-01  1.05D+00  9.74D-01
 E= -2905.10025540289     Delta-E=       -0.001413683501 Rises=F Damp=F
 DIIS: error= 4.89D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10025540289     IErMin= 4 ErrMin= 4.89D-04
 ErrMax= 4.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-04 BMatP= 8.44D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03
 Coeff-Com: -0.368D-02-0.251D-01 0.219D+00 0.810D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.367D-02-0.250D-01 0.217D+00 0.811D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.21D-05 MaxDP=9.13D-03 DE=-1.41D-03 OVMax= 4.21D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.82D-05    CP:  9.44D-01  1.05D+00  1.04D+00  1.00D+00
 E= -2905.10046293062     Delta-E=       -0.000207527733 Rises=F Damp=F
 DIIS: error= 4.10D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10046293062     IErMin= 5 ErrMin= 4.10D-04
 ErrMax= 4.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 8.70D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03
 Coeff-Com:  0.263D-02-0.469D-01 0.612D-01 0.384D+00 0.599D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.262D-02-0.467D-01 0.609D-01 0.382D+00 0.601D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.43D-05 MaxDP=5.89D-03 DE=-2.08D-04 OVMax= 1.86D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.72D-05    CP:  9.44D-01  1.05D+00  1.07D+00  1.02D+00  7.92D-01
 E= -2905.10050675406     Delta-E=       -0.000043823434 Rises=F Damp=F
 DIIS: error= 3.76D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10050675406     IErMin= 6 ErrMin= 3.76D-04
 ErrMax= 3.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 1.32D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03
 Coeff-Com:  0.127D-02-0.111D-01-0.136D-01-0.198D-02 0.201D+00 0.825D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.126D-02-0.111D-01-0.136D-01-0.197D-02 0.200D+00 0.826D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.27D-03 DE=-4.38D-05 OVMax= 2.50D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.44D-01  1.05D+00  1.08D+00  1.02D+00  8.43D-01
                    CP:  1.06D+00
 E= -2905.10053614843     Delta-E=       -0.000029394376 Rises=F Damp=F
 DIIS: error= 3.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10053614843     IErMin= 7 ErrMin= 3.41D-04
 ErrMax= 3.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 2.84D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
 Coeff-Com: -0.871D-04 0.779D-02-0.231D-01-0.108D+00-0.894D-01 0.358D+00
 Coeff-Com:  0.855D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.868D-04 0.776D-02-0.230D-01-0.107D+00-0.891D-01 0.356D+00
 Coeff:      0.855D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.07D-03 DE=-2.94D-05 OVMax= 2.73D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.68D-06    CP:  9.44D-01  1.05D+00  1.08D+00  1.02D+00  9.22D-01
                    CP:  1.18D+00  1.42D+00
 E= -2905.10056355553     Delta-E=       -0.000027407099 Rises=F Damp=F
 DIIS: error= 3.05D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10056355553     IErMin= 8 ErrMin= 3.05D-04
 ErrMax= 3.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.86D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
 Coeff-Com: -0.108D-02 0.142D-01-0.335D-02-0.655D-01-0.212D+00-0.418D+00
 Coeff-Com:  0.434D+00 0.125D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.107D-02 0.142D-01-0.334D-02-0.653D-01-0.212D+00-0.417D+00
 Coeff:      0.432D+00 0.125D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.78D-03 DE=-2.74D-05 OVMax= 4.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.21D-06    CP:  9.44D-01  1.05D+00  1.08D+00  1.02D+00  9.68D-01
                    CP:  1.37D+00  2.11D+00  2.27D+00
 E= -2905.10060316870     Delta-E=       -0.000039613173 Rises=F Damp=F
 DIIS: error= 2.37D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10060316870     IErMin= 9 ErrMin= 2.37D-04
 ErrMax= 2.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-06 BMatP= 1.36D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
 Coeff-Com: -0.461D-03-0.215D-02 0.268D-01 0.970D-01-0.282D-02-0.694D+00
 Coeff-Com: -0.752D+00 0.656D+00 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.460D-03-0.215D-02 0.268D-01 0.968D-01-0.282D-02-0.692D+00
 Coeff:     -0.750D+00 0.655D+00 0.167D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.55D-05 MaxDP=2.78D-03 DE=-3.96D-05 OVMax= 9.08D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  9.43D-01  1.05D+00  1.08D+00  1.01D+00  1.01D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  2.32D+00
 E= -2905.10065036191     Delta-E=       -0.000047193209 Rises=F Damp=F
 DIIS: error= 1.20D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10065036191     IErMin=10 ErrMin= 1.20D-04
 ErrMax= 1.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 8.68D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
 Coeff-Com:  0.713D-03-0.126D-01 0.121D-01 0.841D-01 0.167D+00 0.434D-01
 Coeff-Com: -0.503D+00-0.820D+00 0.651D+00 0.138D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.712D-03-0.126D-01 0.121D-01 0.840D-01 0.167D+00 0.434D-01
 Coeff:     -0.502D+00-0.819D+00 0.650D+00 0.138D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=2.74D-03 DE=-4.72D-05 OVMax= 8.27D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.27D-05    CP:  9.43D-01  1.05D+00  1.08D+00  1.00D+00  1.05D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2905.10066705934     Delta-E=       -0.000016697431 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10066705934     IErMin=11 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 3.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03-0.164D-02-0.148D-02 0.102D-02 0.223D-01 0.948D-01
 Coeff-Com:  0.306D-01-0.199D+00-0.145D+00 0.213D+00 0.984D+00
 Coeff:      0.164D-03-0.164D-02-0.148D-02 0.102D-02 0.223D-01 0.948D-01
 Coeff:      0.306D-01-0.199D+00-0.145D+00 0.213D+00 0.984D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=4.50D-04 DE=-1.67D-05 OVMax= 1.23D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.58D-06    CP:  9.43D-01  1.05D+00  1.07D+00  1.01D+00  1.05D+00
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.10D+00
 E= -2905.10066762409     Delta-E=       -0.000000564750 Rises=F Damp=F
 DIIS: error= 7.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10066762409     IErMin=12 ErrMin= 7.27D-06
 ErrMax= 7.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-04 0.143D-02-0.207D-02-0.121D-01-0.182D-01 0.902D-02
 Coeff-Com:  0.978D-01 0.508D-01-0.118D+00-0.171D+00 0.327D+00 0.835D+00
 Coeff:     -0.610D-04 0.143D-02-0.207D-02-0.121D-01-0.182D-01 0.902D-02
 Coeff:      0.978D-01 0.508D-01-0.118D+00-0.171D+00 0.327D+00 0.835D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=1.33D-04 DE=-5.65D-07 OVMax= 3.02D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.12D-07    CP:  9.43D-01  1.05D+00  1.07D+00  1.01D+00  1.06D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.16D+00  1.08D+00
 E= -2905.10066767874     Delta-E=       -0.000000054647 Rises=F Damp=F
 DIIS: error= 5.36D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10066767874     IErMin=13 ErrMin= 5.36D-06
 ErrMax= 5.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 7.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-04 0.633D-03-0.368D-03-0.360D-02-0.759D-02-0.146D-01
 Coeff-Com:  0.301D-01 0.316D-01-0.381D-02-0.911D-01-0.103D-01 0.352D+00
 Coeff-Com:  0.717D+00
 Coeff:     -0.397D-04 0.633D-03-0.368D-03-0.360D-02-0.759D-02-0.146D-01
 Coeff:      0.301D-01 0.316D-01-0.381D-02-0.911D-01-0.103D-01 0.352D+00
 Coeff:      0.717D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.91D-07 MaxDP=1.22D-04 DE=-5.46D-08 OVMax= 1.04D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.30D-07    CP:  9.43D-01  1.05D+00  1.07D+00  1.01D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.20D+00  1.12D+00  1.08D+00
 E= -2905.10066769063     Delta-E=       -0.000000011889 Rises=F Damp=F
 DIIS: error= 4.71D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10066769063     IErMin=14 ErrMin= 4.71D-06
 ErrMax= 4.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 2.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-06-0.800D-04 0.263D-03 0.121D-02 0.123D-02-0.655D-02
 Coeff-Com: -0.892D-02 0.246D-03 0.216D-01-0.450D-03-0.521D-01-0.261D-01
 Coeff-Com:  0.263D+00 0.806D+00
 Coeff:     -0.121D-06-0.800D-04 0.263D-03 0.121D-02 0.123D-02-0.655D-02
 Coeff:     -0.892D-02 0.246D-03 0.216D-01-0.450D-03-0.521D-01-0.261D-01
 Coeff:      0.263D+00 0.806D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=4.91D-05 DE=-1.19D-08 OVMax= 6.02D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  9.43D-01  1.05D+00  1.07D+00  1.00D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
                    CP:  1.20D+00  1.15D+00  1.12D+00  1.18D+00
 E= -2905.10066769799     Delta-E=       -0.000000007362 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10066769799     IErMin=15 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 6.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.935D-05-0.156D-03 0.915D-04 0.923D-03 0.181D-02 0.419D-02
 Coeff-Com: -0.843D-02-0.590D-02-0.380D-03 0.241D-01-0.461D-02-0.122D+00
 Coeff-Com: -0.221D+00 0.780D-01 0.125D+01
 Coeff:      0.935D-05-0.156D-03 0.915D-04 0.923D-03 0.181D-02 0.419D-02
 Coeff:     -0.843D-02-0.590D-02-0.380D-03 0.241D-01-0.461D-02-0.122D+00
 Coeff:     -0.221D+00 0.780D-01 0.125D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=4.62D-05 DE=-7.36D-09 OVMax= 8.08D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  9.43D-01  1.05D+00  1.07D+00  1.00D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.21D+00  1.17D+00  1.21D+00  1.53D+00  1.78D+00
 E= -2905.10066770722     Delta-E=       -0.000000009230 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10066770722     IErMin=16 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 4.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-05 0.139D-03-0.240D-03-0.143D-02-0.161D-02 0.294D-02
 Coeff-Com:  0.126D-01-0.648D-03-0.152D-01-0.749D-02 0.362D-01 0.513D-01
 Coeff-Com: -0.170D+00-0.748D+00-0.385D+00 0.223D+01
 Coeff:     -0.455D-05 0.139D-03-0.240D-03-0.143D-02-0.161D-02 0.294D-02
 Coeff:      0.126D-01-0.648D-03-0.152D-01-0.749D-02 0.362D-01 0.513D-01
 Coeff:     -0.170D+00-0.748D+00-0.385D+00 0.223D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.04D-07 MaxDP=5.46D-05 DE=-9.23D-09 OVMax= 1.64D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  9.43D-01  1.05D+00  1.07D+00  1.00D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.21D+00  1.20D+00  1.33D+00  2.24D+00  3.00D+00
                    CP:  2.63D+00
 E= -2905.10066772104     Delta-E=       -0.000000013815 Rises=F Damp=F
 DIIS: error= 2.20D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10066772104     IErMin=17 ErrMin= 2.20D-06
 ErrMax= 2.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.76D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.842D-05 0.156D-03-0.157D-03-0.111D-02-0.187D-02-0.104D-02
 Coeff-Com:  0.721D-02 0.633D-02-0.608D-02-0.190D-01 0.163D-01 0.120D+00
 Coeff-Com:  0.162D+00-0.210D+00-0.105D+01 0.400D+00 0.158D+01
 Coeff:     -0.842D-05 0.156D-03-0.157D-03-0.111D-02-0.187D-02-0.104D-02
 Coeff:      0.721D-02 0.633D-02-0.608D-02-0.190D-01 0.163D-01 0.120D+00
 Coeff:      0.162D+00-0.210D+00-0.105D+01 0.400D+00 0.158D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=5.42D-05 DE=-1.38D-08 OVMax= 1.58D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  9.43D-01  1.05D+00  1.07D+00  1.00D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.22D+00  1.22D+00  1.38D+00  2.58D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00
 E= -2905.10066772849     Delta-E=       -0.000000007452 Rises=F Damp=F
 DIIS: error= 9.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10066772849     IErMin=18 ErrMin= 9.09D-07
 ErrMax= 9.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-06-0.147D-04 0.309D-04 0.228D-03 0.149D-04-0.519D-03
 Coeff-Com: -0.455D-02 0.394D-02 0.240D-02-0.213D-02-0.841D-02 0.247D-01
 Coeff-Com:  0.129D+00 0.221D+00-0.211D+00-0.742D+00 0.504D+00 0.108D+01
 Coeff:      0.427D-06-0.147D-04 0.309D-04 0.228D-03 0.149D-04-0.519D-03
 Coeff:     -0.455D-02 0.394D-02 0.240D-02-0.213D-02-0.841D-02 0.247D-01
 Coeff:      0.129D+00 0.221D+00-0.211D+00-0.742D+00 0.504D+00 0.108D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.42D-05 DE=-7.45D-09 OVMax= 7.54D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.68D-08    CP:  9.43D-01  1.05D+00  1.07D+00  1.00D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.22D+00  1.23D+00  1.40D+00  2.69D+00  3.00D+00
                    CP:  3.00D+00  2.66D+00  1.50D+00
 E= -2905.10066772996     Delta-E=       -0.000000001471 Rises=F Damp=F
 DIIS: error= 3.36D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10066772996     IErMin=19 ErrMin= 3.36D-07
 ErrMax= 3.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-11 BMatP= 4.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05-0.322D-04 0.461D-04 0.294D-03 0.355D-03 0.761D-04
 Coeff-Com: -0.286D-02 0.261D-04 0.192D-02 0.430D-02-0.918D-02-0.285D-01
 Coeff-Com: -0.124D-01 0.117D+00 0.243D+00-0.294D+00-0.361D+00 0.305D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.112D-05-0.322D-04 0.461D-04 0.294D-03 0.355D-03 0.761D-04
 Coeff:     -0.286D-02 0.261D-04 0.192D-02 0.430D-02-0.918D-02-0.285D-01
 Coeff:     -0.124D-01 0.117D+00 0.243D+00-0.294D+00-0.361D+00 0.305D+00
 Coeff:      0.104D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.83D-05 DE=-1.47D-09 OVMax= 3.01D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  9.43D-01  1.05D+00  1.07D+00  1.00D+00  1.06D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.22D+00  1.23D+00  1.41D+00  2.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00  1.59D+00
 E= -2905.10066773026     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10066773026     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 8.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-06-0.122D-04 0.168D-04 0.940D-04 0.167D-03-0.503D-04
 Coeff-Com: -0.236D-03-0.936D-03 0.789D-03 0.179D-02-0.227D-02-0.131D-01
 Coeff-Com: -0.220D-01 0.381D-02 0.963D-01 0.203D-01-0.167D+00-0.589D-01
 Coeff-Com:  0.280D+00 0.861D+00
 Coeff:      0.599D-06-0.122D-04 0.168D-04 0.940D-04 0.167D-03-0.503D-04
 Coeff:     -0.236D-03-0.936D-03 0.789D-03 0.179D-02-0.227D-02-0.131D-01
 Coeff:     -0.220D-01 0.381D-02 0.963D-01 0.203D-01-0.167D+00-0.589D-01
 Coeff:      0.280D+00 0.861D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=5.52D-06 DE=-3.04D-10 OVMax= 5.03D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10066773026     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 7.86D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10066773026     IErMin=20 ErrMin= 7.86D-08
 ErrMax= 7.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-05-0.579D-05-0.350D-04-0.272D-04-0.163D-04 0.553D-03
 Coeff-Com: -0.321D-03-0.168D-03-0.477D-03 0.161D-02 0.280D-02-0.241D-02
 Coeff-Com: -0.218D-01-0.272D-01 0.582D-01 0.423D-01-0.674D-01-0.162D+00
 Coeff-Com:  0.142D+00 0.103D+01
 Coeff:      0.292D-05-0.579D-05-0.350D-04-0.272D-04-0.163D-04 0.553D-03
 Coeff:     -0.321D-03-0.168D-03-0.477D-03 0.161D-02 0.280D-02-0.241D-02
 Coeff:     -0.218D-01-0.272D-01 0.582D-01 0.423D-01-0.674D-01-0.162D+00
 Coeff:      0.142D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=5.87D-06 DE= 2.73D-12 OVMax= 1.30D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.58D-08    CP:  1.00D+00
 E= -2905.10066773036     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 6.69D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10066773036     IErMin=20 ErrMin= 6.69D-08
 ErrMax= 6.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 3.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-05-0.492D-05-0.709D-05 0.403D-04-0.552D-04 0.966D-04
 Coeff-Com: -0.116D-03-0.238D-03 0.824D-03 0.300D-02 0.467D-02-0.149D-02
 Coeff-Com: -0.225D-01-0.516D-02 0.457D-01 0.119D-01-0.933D-01-0.241D+00
 Coeff-Com:  0.142D+00 0.116D+01
 Coeff:     -0.210D-05-0.492D-05-0.709D-05 0.403D-04-0.552D-04 0.966D-04
 Coeff:     -0.116D-03-0.238D-03 0.824D-03 0.300D-02 0.467D-02-0.149D-02
 Coeff:     -0.225D-01-0.516D-02 0.457D-01 0.119D-01-0.933D-01-0.241D+00
 Coeff:      0.142D+00 0.116D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=3.70D-06 DE=-9.82D-11 OVMax= 8.05D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.61D-09    CP:  1.00D+00  1.50D+00
 E= -2905.10066773018     Delta-E=        0.000000000179 Rises=F Damp=F
 DIIS: error= 5.81D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10066773036     IErMin=20 ErrMin= 5.81D-08
 ErrMax= 5.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-13 BMatP= 1.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-05-0.557D-05 0.298D-04-0.114D-03 0.124D-03-0.507D-04
 Coeff-Com:  0.101D-03-0.298D-03-0.704D-03-0.628D-04 0.438D-02 0.818D-02
 Coeff-Com: -0.124D-01-0.138D-01 0.175D-01 0.441D-01-0.497D-01-0.301D+00
 Coeff-Com:  0.982D-01 0.121D+01
 Coeff:      0.172D-05-0.557D-05 0.298D-04-0.114D-03 0.124D-03-0.507D-04
 Coeff:      0.101D-03-0.298D-03-0.704D-03-0.628D-04 0.438D-02 0.818D-02
 Coeff:     -0.124D-01-0.138D-01 0.175D-01 0.441D-01-0.497D-01-0.301D+00
 Coeff:      0.982D-01 0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.43D-09 MaxDP=1.65D-06 DE= 1.79D-10 OVMax= 7.46D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.22D-09    CP:  1.00D+00  1.63D+00  1.47D+00
 E= -2905.10066773032     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 4.90D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10066773036     IErMin=20 ErrMin= 4.90D-08
 ErrMax= 4.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-13 BMatP= 7.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-05 0.154D-04 0.352D-04-0.753D-04 0.622D-05 0.193D-03
 Coeff-Com: -0.360D-03-0.195D-02-0.357D-02 0.551D-03 0.160D-01 0.271D-02
 Coeff-Com: -0.309D-01-0.344D-02 0.611D-01 0.114D+00-0.155D+00-0.542D+00
 Coeff-Com:  0.374D+00 0.117D+01
 Coeff:      0.385D-05 0.154D-04 0.352D-04-0.753D-04 0.622D-05 0.193D-03
 Coeff:     -0.360D-03-0.195D-02-0.357D-02 0.551D-03 0.160D-01 0.271D-02
 Coeff:     -0.309D-01-0.344D-02 0.611D-01 0.114D+00-0.155D+00-0.542D+00
 Coeff:      0.374D+00 0.117D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.67D-09 MaxDP=1.02D-06 DE=-1.44D-10 OVMax= 7.96D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.91D-09    CP:  1.00D+00  1.68D+00  1.85D+00  1.68D+00
 E= -2905.10066773034     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 4.08D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10066773036     IErMin=20 ErrMin= 4.08D-08
 ErrMax= 4.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 5.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.114D-03-0.123D-03 0.276D-04-0.411D-04 0.386D-03
 Coeff-Com:  0.207D-03-0.138D-02-0.473D-02-0.308D-02 0.123D-01 0.649D-02
 Coeff-Com: -0.143D-01-0.294D-01 0.446D-01 0.224D+00-0.928D-01-0.878D+00
 Coeff-Com: -0.145D+00 0.188D+01
 Coeff:     -0.266D-04 0.114D-03-0.123D-03 0.276D-04-0.411D-04 0.386D-03
 Coeff:      0.207D-03-0.138D-02-0.473D-02-0.308D-02 0.123D-01 0.649D-02
 Coeff:     -0.143D-01-0.294D-01 0.446D-01 0.224D+00-0.928D-01-0.878D+00
 Coeff:     -0.145D+00 0.188D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.16D-09 MaxDP=9.30D-07 DE=-1.27D-11 OVMax= 1.29D-06

 Error on total polarization charges =  0.01664
 SCF Done:  E(UBHandHLYP) =  -2905.10066773     A.U. after   25 cycles
            NFock= 25  Conv=0.62D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900710931986D+03 PE=-1.117998842765D+04 EE= 3.221344637175D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Jul 29 23:03:13 2021, MaxMem=  4294967296 cpu:     11597.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94124944D+02


 **** Warning!!: The largest beta MO coefficient is  0.87361908D+02

 Leave Link  801 at Thu Jul 29 23:03:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Jul 29 23:03:14 2021, MaxMem=  4294967296 cpu:        21.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 29 23:03:15 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 29 23:17:33 2021, MaxMem=  4294967296 cpu:     13694.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.59D+02 1.91D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 5.87D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.33D-01 8.36D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.38D-03 4.40D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-05 6.83D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.09D-07 5.30D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.98D-09 3.84D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.90D-11 5.00D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.67D-13 2.72D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-15 3.57D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.41D-16 1.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.32D-15
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 00:35:54 2021, MaxMem=  4294967296 cpu:     75186.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Fri Jul 30 00:36:12 2021, MaxMem=  4294967296 cpu:       291.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 00:36:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 00:45:51 2021, MaxMem=  4294967296 cpu:      9254.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.83326494D-01 3.59559732D+00 3.83448193D+00
 Polarizability= 2.45090841D+02 9.24172355D-02 2.03650054D+02
                -5.02145311D-03-6.17545959D-01 2.01648269D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000483   -0.000174362   -0.000152367
      2        6           0.000033470    0.000065777   -0.000055756
      3        6           0.000061741   -0.000046372    0.000012422
      4        1           0.000008784    0.000015140    0.000013508
      5        1          -0.000010960    0.000006479    0.000008746
      6        1           0.000021375    0.000039186    0.000038746
      7        6          -0.000012602   -0.000007112   -0.000112255
      8        1           0.000011561   -0.000113237    0.000015186
      9        1          -0.000063061   -0.000057997   -0.000116700
     10        1           0.000004377   -0.000005798    0.000018773
     11        6          -0.000377469   -0.000541184   -0.000056068
     12        8           0.000302218   -0.000014573   -0.000096952
     13        7          -0.000213405    0.000776917   -0.000138278
     14        1           0.000165017   -0.000075843    0.000008344
     15        1          -0.000135162    0.000035401    0.000010931
     16       29          -0.001377761    0.000296626   -0.000342115
     17        1          -0.000026594    0.000280776   -0.000209612
     18        1           0.000139835    0.000066909    0.000087996
     19        1          -0.000093420    0.000709462    0.000534438
     20        6          -0.000755930   -0.000318260   -0.000163627
     21        6           0.000889346    0.001006436   -0.000648925
     22        1           0.000032140    0.000140229    0.000102023
     23        6           0.000751741    0.000016470   -0.001087571
     24        1          -0.000692401   -0.000525463    0.000596714
     25        8           0.000700345   -0.000126810   -0.001373322
     26        6           0.000838005   -0.002178412    0.001784456
     27        1           0.000117016    0.000200072    0.000188933
     28        7          -0.001112604   -0.000242170   -0.002329698
     29        6          -0.001758141   -0.002525736    0.002486581
     30        8           0.001564149    0.002059545    0.001509561
     31        1           0.000227023    0.000577610   -0.000173719
     32        1           0.000240109    0.000057935    0.000226191
     33       17           0.000016668   -0.000301441    0.000107829
     34        1           0.000016650    0.000154740    0.000039236
     35        1          -0.000075300    0.000032105    0.000109227
     36        8           0.000110864    0.000199192   -0.000061443
     37        1           0.000070768    0.000142206    0.000062209
     38        1           0.000250642    0.000660970   -0.000532401
     39        1           0.000016539    0.000192990   -0.000851983
     40        1           0.000114910   -0.000478402    0.000540741
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002525736 RMS     0.000680386
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 00:45:51 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002125059 RMS     0.000435392
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43539D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.42D-03 DEPred=-2.48D-03 R= 9.77D-01
 TightC=F SS=  1.41D+00  RLast= 1.49D+00 DXNew= 4.0363D+00 4.4587D+00
 Trust test= 9.77D-01 RLast= 1.49D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00026   0.00083   0.00147   0.00192   0.00218
     Eigenvalues ---    0.00260   0.00282   0.00302   0.00321   0.00376
     Eigenvalues ---    0.00632   0.00674   0.00754   0.01106   0.01248
     Eigenvalues ---    0.01604   0.01683   0.01987   0.02060   0.02646
     Eigenvalues ---    0.03013   0.03200   0.03529   0.03570   0.03795
     Eigenvalues ---    0.03888   0.03941   0.04236   0.04469   0.04553
     Eigenvalues ---    0.04566   0.04719   0.04727   0.04768   0.04775
     Eigenvalues ---    0.04813   0.04858   0.04881   0.04882   0.04968
     Eigenvalues ---    0.04999   0.05027   0.05097   0.05135   0.05290
     Eigenvalues ---    0.05563   0.05807   0.05913   0.06265   0.07826
     Eigenvalues ---    0.07995   0.08928   0.09473   0.12637   0.12668
     Eigenvalues ---    0.12906   0.12987   0.13175   0.13440   0.13876
     Eigenvalues ---    0.14196   0.14474   0.15122   0.15200   0.15617
     Eigenvalues ---    0.15821   0.16074   0.16099   0.17177   0.17399
     Eigenvalues ---    0.18661   0.19127   0.19476   0.19552   0.21196
     Eigenvalues ---    0.21473   0.23907   0.24839   0.27454   0.27780
     Eigenvalues ---    0.30398   0.30535   0.30967   0.31514   0.31900
     Eigenvalues ---    0.32142   0.33697   0.34160   0.34812   0.34928
     Eigenvalues ---    0.34959   0.34972   0.35185   0.35193   0.35301
     Eigenvalues ---    0.35349   0.35358   0.35617   0.35928   0.36054
     Eigenvalues ---    0.36165   0.36206   0.36696   0.36868   0.46710
     Eigenvalues ---    0.46960   0.47669   0.47799   0.49918   0.50386
     Eigenvalues ---    0.55007   0.55067   0.80321   0.81491
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-1.79766869D-04.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.15D-03 SmlDif=  1.00D-05
 RMS Error=  0.2559298229D-02 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.77539    0.68310   -0.45849
 Iteration  1 RMS(Cart)=  0.16812179 RMS(Int)=  0.00571088
 Iteration  2 RMS(Cart)=  0.01554548 RMS(Int)=  0.00091847
 Iteration  3 RMS(Cart)=  0.00003257 RMS(Int)=  0.00091825
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00091825
 ITry= 1 IFail=0 DXMaxC= 5.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92052   0.00001   0.00022  -0.00075  -0.00052   2.92000
    R2        2.85242   0.00005   0.00040  -0.00075  -0.00114   2.85128
    R3        2.79115   0.00002   0.00098  -0.00230  -0.00158   2.78957
    R4        2.05122   0.00006  -0.00027   0.00078   0.00051   2.05172
    R5        2.88008  -0.00002   0.00002   0.00047   0.00049   2.88057
    R6        2.88335  -0.00008   0.00015   0.00017   0.00032   2.88367
    R7        2.05581  -0.00014   0.00016  -0.00030  -0.00014   2.05567
    R8        2.05223   0.00000  -0.00005   0.00023   0.00018   2.05241
    R9        2.05079   0.00000  -0.00005   0.00005   0.00000   2.05080
   R10        2.04742   0.00005   0.00004   0.00002   0.00006   2.04748
   R11        2.05280  -0.00002  -0.00019   0.00029   0.00010   2.05290
   R12        2.05450  -0.00012  -0.00002  -0.00025  -0.00027   2.05424
   R13        2.04954  -0.00001   0.00000   0.00011   0.00011   2.04965
   R14        2.29796   0.00019   0.00022   0.00059   0.00041   2.29837
   R15        2.45115  -0.00004   0.00011  -0.00041  -0.00030   2.45084
   R16        3.81845  -0.00038   0.00462  -0.01510  -0.01004   3.80842
   R17        1.90365   0.00011  -0.00002   0.00047   0.00045   1.90410
   R18        1.90780   0.00002  -0.00007   0.00016   0.00009   1.90789
   R19        3.89148  -0.00012  -0.00343  -0.00377  -0.00661   3.88486
   R20        3.85717   0.00148   0.00288   0.02072   0.02298   3.88015
   R21        3.83913   0.00213  -0.00241  -0.01602  -0.01749   3.82164
   R22        4.60129  -0.00028  -0.00490   0.03973   0.03483   4.63612
   R23        2.05549  -0.00006  -0.00004  -0.00080  -0.00084   2.05465
   R24        2.05261  -0.00006  -0.00215   0.00194  -0.00020   2.05240
   R25        2.04634   0.00082   0.00226  -0.00180   0.00046   2.04680
   R26        2.88213  -0.00026   0.00098  -0.00123  -0.00025   2.88188
   R27        2.05079  -0.00006  -0.00007   0.00007   0.00000   2.05079
   R28        2.88252  -0.00006   0.00070   0.00098   0.00168   2.88420
   R29        2.90825   0.00046   0.00115   0.00356   0.00471   2.91296
   R30        2.05173   0.00017  -0.00096   0.00165   0.00069   2.05242
   R31        2.05397  -0.00010   0.00046  -0.00090  -0.00044   2.05352
   R32        2.04991   0.00005   0.00004  -0.00012  -0.00009   2.04983
   R33        2.44935  -0.00010   0.00118  -0.00052   0.00066   2.45001
   R34        1.81646   0.00031   0.00013   0.00032   0.00044   1.81690
   R35        2.77797   0.00210   0.00081   0.00564   0.00528   2.78325
   R36        2.85335  -0.00049  -0.00144   0.00298   0.00152   2.85487
   R37        2.05874  -0.00088   0.00175  -0.00533  -0.00358   2.05515
   R38        1.90909   0.00082  -0.00017   0.00076   0.00058   1.90967
   R39        1.90421   0.00029  -0.00087   0.00137   0.00050   1.90471
   R40        2.29852   0.00005  -0.00002   0.00003   0.00093   2.29945
   R41        1.81662   0.00017  -0.00015   0.00037   0.00023   1.81685
    A1        1.99416   0.00028  -0.00198   0.00757   0.00573   1.99989
    A2        1.96051  -0.00018  -0.00087   0.00146   0.00077   1.96128
    A3        1.89428  -0.00009   0.00063  -0.00156  -0.00101   1.89327
    A4        1.87695  -0.00013   0.00073  -0.00209  -0.00170   1.87524
    A5        1.84313  -0.00010   0.00155  -0.00506  -0.00345   1.83968
    A6        1.88880   0.00022   0.00017  -0.00107  -0.00088   1.88792
    A7        1.97182  -0.00027  -0.00019  -0.00068  -0.00088   1.97094
    A8        1.96037   0.00027  -0.00009   0.00343   0.00334   1.96371
    A9        1.81115  -0.00001   0.00009  -0.00156  -0.00147   1.80968
   A10        1.94965   0.00008  -0.00025   0.00072   0.00047   1.95012
   A11        1.86860   0.00012   0.00025   0.00009   0.00033   1.86893
   A12        1.89288  -0.00019   0.00028  -0.00249  -0.00221   1.89067
   A13        1.94242   0.00000   0.00029   0.00022   0.00050   1.94292
   A14        1.90562   0.00003  -0.00015   0.00028   0.00013   1.90576
   A15        1.95394  -0.00004  -0.00019   0.00018  -0.00001   1.95392
   A16        1.88310   0.00000   0.00033  -0.00075  -0.00042   1.88268
   A17        1.89188   0.00000  -0.00014  -0.00029  -0.00042   1.89146
   A18        1.88469   0.00001  -0.00014   0.00033   0.00019   1.88489
   A19        1.96790  -0.00016   0.00012   0.00034   0.00046   1.96836
   A20        1.93930   0.00012  -0.00024   0.00116   0.00092   1.94022
   A21        1.91593  -0.00002  -0.00013  -0.00160  -0.00173   1.91420
   A22        1.88306   0.00006  -0.00022   0.00007  -0.00015   1.88290
   A23        1.87769   0.00006   0.00054   0.00019   0.00074   1.87843
   A24        1.87664  -0.00005  -0.00005  -0.00020  -0.00025   1.87640
   A25        2.14172   0.00001   0.00086  -0.00225  -0.00182   2.13990
   A26        2.00793   0.00046  -0.00101   0.00418   0.00339   2.01131
   A27        2.13331  -0.00047   0.00019  -0.00198  -0.00158   2.13173
   A28        2.02219   0.00000  -0.00253   0.00430   0.00270   2.02489
   A29        1.90946   0.00014  -0.00056   0.00144   0.00050   1.90996
   A30        1.92463  -0.00017  -0.00003  -0.00084  -0.00108   1.92355
   A31        1.97183   0.00006   0.00013   0.00040   0.00142   1.97324
   A32        1.85131   0.00002  -0.00059   0.00129   0.00086   1.85216
   A33        1.97526  -0.00020  -0.00366   0.01247   0.00853   1.98379
   A34        1.82569   0.00014   0.00493  -0.01564  -0.01097   1.81472
   A35        1.40737   0.00006   0.00139   0.00025   0.00044   1.40781
   A36        2.82088   0.00046  -0.00955   0.06070   0.05031   2.87119
   A37        1.59441  -0.00009  -0.00112   0.00244   0.00356   1.59797
   A38        1.75375  -0.00005   0.00733  -0.00945  -0.00181   1.75194
   A39        1.77962  -0.00011  -0.00183   0.01868   0.01437   1.79399
   A40        2.74898  -0.00003   0.00457   0.04086   0.04434   2.79332
   A41        1.74937  -0.00011   0.00101  -0.04794  -0.04685   1.70252
   A42        1.38537   0.00031  -0.00065   0.01662   0.01397   1.39934
   A43        1.69228  -0.00037   0.00224  -0.05156  -0.04861   1.64366
   A44        1.77833   0.00013  -0.00529   0.00499   0.00080   1.77913
   A45        1.89248   0.00003  -0.00099   0.00071  -0.00030   1.89218
   A46        1.93949   0.00031   0.00110   0.00080   0.00189   1.94137
   A47        1.88139  -0.00009   0.00095  -0.00043   0.00051   1.88190
   A48        1.95632  -0.00062  -0.00442   0.00307  -0.00135   1.95497
   A49        1.88584   0.00007  -0.00055  -0.00027  -0.00082   1.88502
   A50        1.90609   0.00031   0.00407  -0.00400   0.00007   1.90616
   A51        1.86352   0.00057   0.00628  -0.00350   0.00280   1.86632
   A52        1.88914  -0.00056  -0.00398   0.00479   0.00088   1.89002
   A53        1.81077   0.00037   0.00855  -0.00777   0.00082   1.81159
   A54        1.94796   0.00047  -0.00097   0.00224   0.00112   1.94908
   A55        1.97343  -0.00122  -0.01102   0.00910  -0.00202   1.97141
   A56        1.96862   0.00039   0.00263  -0.00563  -0.00311   1.96551
   A57        1.94163   0.00021   0.00137  -0.00218  -0.00084   1.94079
   A58        1.97556  -0.00143  -0.00086  -0.00339  -0.00427   1.97130
   A59        1.91316   0.00030  -0.00223   0.00458   0.00236   1.91552
   A60        1.88648   0.00043   0.00429  -0.00596  -0.00172   1.88477
   A61        1.87921  -0.00013   0.00086  -0.00114  -0.00028   1.87894
   A62        1.86379   0.00069  -0.00345   0.00850   0.00508   1.86887
   A63        1.93062   0.00017   0.00056   0.00037   0.00092   1.93155
   A64        1.97440   0.00081   0.01424  -0.01740  -0.00097   1.97342
   A65        2.04554  -0.00159  -0.01296  -0.01162  -0.02283   2.02272
   A66        1.89121   0.00038  -0.00212   0.00456   0.00118   1.89239
   A67        1.85777   0.00028  -0.00034   0.01485   0.00985   1.86762
   A68        1.86643   0.00010  -0.00047   0.00589   0.00591   1.87234
   A69        1.81468   0.00009   0.00210   0.00706   0.00974   1.82442
   A70        1.95567  -0.00079   0.00278   0.01323   0.00938   1.96504
   A71        1.80043  -0.00032  -0.00119  -0.01843  -0.01761   1.78282
   A72        2.01196   0.00087  -0.00309  -0.00099  -0.00264   2.00932
   A73        1.92546   0.00037  -0.00324   0.00852   0.00640   1.93186
   A74        1.91440  -0.00004   0.00573  -0.01004  -0.00114   1.91326
   A75        1.84877  -0.00004  -0.00147   0.00791   0.00503   1.85380
   A76        2.02487  -0.00132  -0.00615  -0.00240  -0.00651   2.01836
   A77        2.13754   0.00036   0.00109  -0.00841  -0.00532   2.13222
   A78        2.11821   0.00104   0.00542   0.01256   0.01354   2.13175
   A79        2.01560  -0.00080   0.00256   0.00806   0.00553   2.02113
   A80        1.93222  -0.00006   0.00024  -0.00075  -0.00052   1.93170
    D1       -1.36583   0.00002   0.00238   0.00432   0.00660  -1.35923
    D2        0.85894   0.00013   0.00180   0.00765   0.00935   0.86829
    D3        2.89979   0.00002   0.00213   0.00545   0.00749   2.90727
    D4        2.77321   0.00012   0.00364   0.00006   0.00379   2.77700
    D5       -1.28521   0.00023   0.00305   0.00340   0.00654  -1.27867
    D6        0.75564   0.00012   0.00338   0.00120   0.00467   0.76031
    D7        0.68549   0.00001   0.00354   0.00153   0.00509   0.69057
    D8        2.91025   0.00012   0.00296   0.00487   0.00783   2.91809
    D9       -1.33208   0.00001   0.00329   0.00267   0.00597  -1.32611
   D10       -2.19220   0.00003   0.01305  -0.03763  -0.02456  -2.21676
   D11        0.97177  -0.00001   0.01119  -0.03500  -0.02381   0.94796
   D12       -0.00332  -0.00010   0.01109  -0.03200  -0.02082  -0.02414
   D13       -3.12254  -0.00015   0.00923  -0.02937  -0.02006   3.14059
   D14        2.01058   0.00005   0.01237  -0.03663  -0.02426   1.98632
   D15       -1.10864   0.00000   0.01051  -0.03400  -0.02350  -1.13214
   D16       -1.79000   0.00008  -0.01964   0.04359   0.02401  -1.76599
   D17        0.23975   0.00009  -0.02071   0.04551   0.02472   0.26447
   D18        2.27572   0.00020  -0.01447   0.02559   0.01116   2.28688
   D19        2.28436  -0.00006  -0.01704   0.03440   0.01736   2.30172
   D20       -1.96908  -0.00005  -0.01811   0.03631   0.01807  -1.95101
   D21        0.06689   0.00006  -0.01186   0.01640   0.00452   0.07141
   D22        0.30091   0.00001  -0.01929   0.04183   0.02264   0.32355
   D23        2.33066   0.00002  -0.02036   0.04375   0.02335   2.35401
   D24       -1.91656   0.00013  -0.01411   0.02383   0.00979  -1.90676
   D25       -0.92314   0.00012   0.00165  -0.00065   0.00100  -0.92214
   D26       -3.00000   0.00010   0.00116  -0.00004   0.00112  -2.99888
   D27        1.19718   0.00009   0.00155  -0.00074   0.00080   1.19798
   D28        3.12966  -0.00010   0.00215  -0.00539  -0.00324   3.12642
   D29        1.05280  -0.00012   0.00166  -0.00478  -0.00312   1.04967
   D30       -1.03321  -0.00012   0.00204  -0.00549  -0.00344  -1.03665
   D31        1.05984   0.00003   0.00180  -0.00283  -0.00103   1.05881
   D32       -1.01703   0.00001   0.00131  -0.00222  -0.00091  -1.01794
   D33       -3.10303   0.00000   0.00170  -0.00292  -0.00123  -3.10426
   D34        0.89865   0.00006  -0.00067   0.00106   0.00039   0.89904
   D35       -1.21788   0.00001  -0.00029  -0.00012  -0.00041  -1.21829
   D36        2.99178   0.00001   0.00001   0.00043   0.00043   2.99221
   D37        3.13516  -0.00002  -0.00122   0.00358   0.00236   3.13752
   D38        1.01863  -0.00007  -0.00084   0.00240   0.00157   1.02020
   D39       -1.05490  -0.00007  -0.00054   0.00295   0.00241  -1.05249
   D40       -1.09272   0.00004  -0.00089   0.00256   0.00166  -1.09105
   D41        3.07394  -0.00001  -0.00051   0.00138   0.00087   3.07481
   D42        1.00041  -0.00001  -0.00021   0.00192   0.00171   1.00212
   D43       -0.06473   0.00008  -0.00429   0.03100   0.02677  -0.03796
   D44        3.05290   0.00015  -0.00231   0.02826   0.02602   3.07892
   D45        3.12330   0.00005   0.00109  -0.00320  -0.00211   3.12119
   D46        0.00396  -0.00001  -0.00077  -0.00057  -0.00135   0.00261
   D47        0.07896  -0.00003  -0.00255  -0.01458  -0.01723   0.06173
   D48       -1.66276  -0.00002   0.00186  -0.09634  -0.09539  -1.75815
   D49       -2.69382  -0.00002  -0.00742  -0.05749  -0.06362  -2.75744
   D50        1.80293  -0.00013  -0.00223  -0.06243  -0.06500   1.73792
   D51       -0.07798  -0.00003   0.00846  -0.00332   0.00522  -0.07275
   D52        2.74047   0.00044  -0.00130   0.06127   0.05969   2.80016
   D53        1.15052  -0.00011   0.00404  -0.03813  -0.03389   1.11663
   D54       -1.80704   0.00000   0.00084  -0.00029   0.00039  -1.80665
   D55       -2.26020  -0.00009   0.01208  -0.01581  -0.00369  -2.26389
   D56        0.55825   0.00038   0.00232   0.04878   0.05077   0.60903
   D57       -1.03170  -0.00018   0.00766  -0.05062  -0.04281  -1.07451
   D58        2.29392  -0.00006   0.00446  -0.01278  -0.00852   2.28540
   D59        2.01573  -0.00011   0.01168  -0.01413  -0.00229   2.01344
   D60       -1.44901   0.00036   0.00192   0.05046   0.05217  -1.39683
   D61       -3.03896  -0.00019   0.00726  -0.04894  -0.04140  -3.08037
   D62        0.28666  -0.00008   0.00406  -0.01110  -0.00712   0.27954
   D63       -0.70126  -0.00010  -0.00739  -0.07987  -0.08724  -0.78850
   D64       -2.77211   0.00004  -0.00440  -0.08555  -0.08891  -2.86103
   D65        1.50460  -0.00013   0.00029  -0.08301  -0.08277   1.42184
   D66       -2.38266  -0.00020  -0.00170  -0.17093  -0.17384  -2.55650
   D67        1.82967  -0.00007   0.00129  -0.17661  -0.17551   1.65416
   D68       -0.17680  -0.00023   0.00598  -0.17407  -0.16936  -0.34616
   D69        0.35916  -0.00020   0.00288  -0.12711  -0.12541   0.23376
   D70       -1.71169  -0.00006   0.00587  -0.13280  -0.12708  -1.83877
   D71        2.56502  -0.00023   0.01056  -0.13025  -0.12093   2.44409
   D72        2.11939   0.00002  -0.00297  -0.11191  -0.11570   2.00369
   D73        0.04854   0.00016   0.00002  -0.11759  -0.11737  -0.06883
   D74       -1.95793  -0.00001   0.00471  -0.11505  -0.11122  -2.06915
   D75        2.62281   0.00017  -0.00573   0.15209   0.14564   2.76845
   D76        1.42923   0.00023  -0.00222   0.18314   0.18079   1.61002
   D77       -0.24005  -0.00024   0.00427   0.09225   0.09694  -0.14311
   D78       -1.89745   0.00011   0.00118   0.14327   0.14462  -1.75283
   D79       -1.07587  -0.00015  -0.01547   0.01724   0.00177  -1.07409
   D80       -3.13709  -0.00008  -0.01400   0.01234  -0.00164  -3.13873
   D81        0.90446   0.00001  -0.00709   0.01049   0.00338   0.90784
   D82        3.08664   0.00002  -0.01183   0.01360   0.00176   3.08840
   D83        1.02541   0.00009  -0.01036   0.00870  -0.00164   1.02377
   D84       -1.21622   0.00019  -0.00345   0.00685   0.00337  -1.21285
   D85        0.99740   0.00013  -0.01108   0.01466   0.00359   1.00099
   D86       -1.06383   0.00020  -0.00961   0.00977   0.00019  -1.06364
   D87        2.97773   0.00029  -0.00270   0.00791   0.00520   2.98293
   D88       -3.07302  -0.00026  -0.02056   0.00803  -0.01251  -3.08553
   D89        1.08197   0.00006  -0.02648   0.01992  -0.00657   1.07540
   D90       -0.99663  -0.00010  -0.02007   0.00821  -0.01186  -1.00849
   D91       -1.02721   0.00037  -0.01590   0.00800  -0.00790  -1.03512
   D92        3.12778   0.00069  -0.02183   0.01988  -0.00196   3.12582
   D93        1.04918   0.00053  -0.01542   0.00817  -0.00725   1.04193
   D94        1.21697  -0.00058  -0.03000   0.01766  -0.01233   1.20465
   D95       -0.91122  -0.00026  -0.03593   0.02955  -0.00639  -0.91761
   D96       -2.98982  -0.00042  -0.02952   0.01784  -0.01168  -3.00150
   D97       -0.72391  -0.00051   0.01624  -0.04169  -0.02684  -0.75075
   D98       -2.89578  -0.00026   0.01492  -0.03676  -0.02029  -2.91607
   D99        1.34242   0.00036   0.02274  -0.04190  -0.01928   1.32314
   D100      -2.73600  -0.00084   0.00897  -0.03728  -0.02968  -2.76569
   D101       1.37531  -0.00059   0.00765  -0.03235  -0.02313   1.35217
   D102      -0.66968   0.00004   0.01548  -0.03749  -0.02212  -0.69180
   D103       1.31629  -0.00077   0.01798  -0.04337  -0.02682   1.28947
   D104      -0.85558  -0.00052   0.01666  -0.03843  -0.02027  -0.87585
   D105      -2.90056   0.00010   0.02449  -0.04357  -0.01926  -2.91982
   D106      -3.05215  -0.00114  -0.00935  -0.03107  -0.04036  -3.09251
   D107       0.01342   0.00018  -0.00325  -0.00473  -0.00804   0.00539
   D108      -2.67477   0.00158   0.00002   0.15482   0.15514  -2.51963
   D109      -0.67945   0.00095  -0.00156   0.14518   0.14293  -0.53652
   D110       1.35061   0.00109  -0.00181   0.15383   0.15213   1.50274
   D111      -0.40390   0.00031  -0.00665   0.13851   0.13227  -0.27163
   D112       1.59142  -0.00033  -0.00823   0.12887   0.12006   1.71148
   D113      -2.66170  -0.00019  -0.00848   0.13752   0.12926  -2.53244
   D114       1.52775   0.00057  -0.00507   0.15552   0.15034   1.67809
   D115      -2.76011  -0.00006  -0.00665   0.14588   0.13813  -2.62198
   D116      -0.73005   0.00008  -0.00690   0.15453   0.14733  -0.58272
   D117      -0.75649   0.00104   0.02602  -0.06190  -0.03561  -0.79210
   D118       2.46021  -0.00022   0.01999  -0.08694  -0.06704   2.39317
   D119      -2.98596   0.00093   0.01677  -0.04227  -0.02539  -3.01135
   D120       0.23074  -0.00034   0.01074  -0.06731  -0.05681   0.17392
   D121       1.32962   0.00066   0.01697  -0.05767  -0.04023   1.28940
   D122      -1.73686  -0.00060   0.01094  -0.08271  -0.07166  -1.80852
   D123      -2.99573  -0.00091  -0.01794  -0.06339  -0.08050  -3.07624
   D124       0.06584   0.00037  -0.01158  -0.03638  -0.04701   0.01884
         Item               Value     Threshold  Converged?
 Maximum Force            0.002125     0.000450     NO 
 RMS     Force            0.000435     0.000300     NO 
 Maximum Displacement     0.588309     0.001800     NO 
 RMS     Displacement     0.169296     0.001200     NO 
 Predicted change in Energy=-7.399604D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 00:45:51 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.934332   -1.024575    0.309945
      2          6           0       -4.173890   -0.796060   -0.583870
      3          6           0       -5.487509   -0.922306    0.179055
      4          1           0       -5.541085   -1.862428    0.720245
      5          1           0       -6.312934   -0.895857   -0.525012
      6          1           0       -5.624617   -0.112909    0.886166
      7          6           0       -4.097669    0.512566   -1.365069
      8          1           0       -3.165701    0.621992   -1.912434
      9          1           0       -4.199797    1.370235   -0.705023
     10          1           0       -4.908167    0.556129   -2.084520
     11          6           0       -2.564553    0.149498    1.182523
     12          8           0       -1.447102    0.629460    1.196483
     13          7           0       -1.736806   -1.388846   -0.472571
     14          1           0       -1.589432   -2.384020   -0.416160
     15          1           0       -1.882583   -1.181995   -1.449951
     16         29           0       -0.079839   -0.279691    0.027902
     17          1           0        3.804401   -2.178185   -1.379951
     18          1           0        4.990522   -2.724282    0.716089
     19          1           0        5.470144   -1.040497    0.891404
     20          6           0        5.187203   -1.802823    0.175896
     21          6           0        3.981658   -1.383933   -0.658904
     22          1           0        4.487990    0.723979   -0.749676
     23          6           0        4.248661   -0.091623   -1.425780
     24          1           0        3.407616    0.217779   -2.040421
     25          8           0        3.535977    0.215308    1.747543
     26          6           0        2.674968   -1.329838    0.157049
     27          1           0        6.033353   -1.976944   -0.480945
     28          7           0        1.467280   -1.429079   -0.680136
     29          6           0        2.500114   -0.118773    1.043081
     30          8           0        1.441517    0.475537    1.125585
     31          1           0        3.333231    0.964561    2.314930
     32          1           0        5.095491   -0.227720   -2.089843
     33         17           0       -0.094695    1.216877   -1.916032
     34          1           0       -4.135576   -1.620319   -1.292719
     35          1           0       -3.150323   -1.837466    0.996500
     36          8           0       -3.517236    0.597177    1.940155
     37          1           0       -3.206374    1.330146    2.479111
     38          1           0        2.662787   -2.173770    0.842887
     39          1           0        1.631193   -1.026391   -1.592384
     40          1           0        1.242864   -2.399124   -0.836876
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.545195   0.000000
     3  C    2.558574   1.524331   0.000000
     4  H    2.768665   2.169580   1.086088   0.000000
     5  H    3.482625   2.142179   1.085236   1.755185   0.000000
     6  H    2.898413   2.175386   1.083479   1.759353   1.754483
     7  C    2.553787   1.525970   2.524843   3.474562   2.756221
     8  H    2.775551   2.189156   3.485681   4.329641   3.759506
     9  H    2.892521   2.169836   2.774084   3.778962   3.103696
    10  H    3.482545   2.149310   2.764992   3.757221   2.552196
    11  C    1.508833   2.569862   3.270991   3.622332   4.249566
    12  O    2.394501   3.554875   4.446125   4.816327   5.382050
    13  N    1.476175   2.510610   3.835368   4.014926   4.602906
    14  H    2.045501   3.037955   4.205460   4.144760   4.953580
    15  H    2.056257   2.479744   3.964415   4.307827   4.534909
    16  Cu   2.963534   4.171590   5.447816   5.727967   6.287834
    17  H    7.042521   8.136163   9.505121   9.583770  10.234050
    18  H    8.115250   9.454861  10.645406  10.566815  11.517448
    19  H    8.424581   9.759282  10.981419  11.043190  11.868786
    20  C    8.159839   9.445680  10.710966  10.742255  11.557119
    21  C    6.992762   8.177052   9.517373   9.633984  10.307025
    22  H    7.698773   8.795805  10.152998  10.461000  10.924025
    23  C    7.448392   8.493787   9.902451  10.177441  10.630403
    24  H    6.876626   7.786441   9.238459   9.593112   9.900796
    25  O    6.743063   8.117907   9.229173   9.368319  10.168592
    26  C    5.619681   6.909468   8.172674   8.252538   9.024187
    27  H    9.052728  10.275840  11.587844  11.637164  12.393607
    28  N    4.529689   5.677393   7.025961   7.160031   7.800008
    29  C    5.557982   6.902754   8.074300   8.234406   8.985131
    30  O    4.697197   6.005997   7.131710   7.374762   8.045912
    31  H    6.874517   8.237700   9.269719   9.449253  10.226189
    32  H    8.418553   9.408103  10.845748  11.122303  11.534612
    33  Cl   4.247661   4.739874   6.168301   6.789348   6.713053
    34  H    2.089600   1.087814   2.116853   2.467002   2.419734
    35  H    1.085726   2.151693   2.639730   2.406799   3.633694
    36  O    2.372222   2.956857   3.048323   3.410835   4.015236
    37  H    3.213098   3.852102   3.945551   4.328627   4.861128
    38  H    5.738677   7.118558   8.272494   8.210694   9.168848
    39  H    4.945996   5.896537   7.336535   7.582136   8.016575
    40  H    4.544618   5.654649   6.964986   6.981020   7.710198
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.791209   0.000000
     8  H    3.797171   1.086346   0.000000
     9  H    2.600329   1.087054   1.757004   0.000000
    10  H    3.128241   1.084626   1.752181   1.751448   0.000000
    11  C    3.085560   2.995412   3.188007   2.779758   4.041219
    12  O    4.254297   3.687916   3.552324   3.426632   4.769626
    13  N    4.311526   3.159999   2.856294   3.705791   4.054484
    14  H    4.810064   3.947391   3.709389   4.581690   4.737289
    15  H    4.539075   2.790223   2.261559   3.526794   3.546535
    16  Cu   5.613287   4.325621   3.755061   4.498165   5.336073
    17  H    9.914990   8.347639   7.530395   8.781458   9.158698
    18  H   10.932949   9.869328   9.199493  10.161034  10.797619
    19  H   11.133470   9.952222   9.230558  10.092966  10.913967
    20  C   10.966117   9.692494   8.944934   9.947868  10.610873
    21  C    9.812403   8.328919   7.528599   8.632715   9.210060
    22  H   10.278190   8.610282   7.742183   8.711905   9.491984
    23  C   10.140373   8.368390   7.464506   8.604241   9.203316
    24  H    9.500290   7.541373   6.586977   7.809237   8.322781
    25  O    9.206855   8.249199   7.646785   8.197020   9.279248
    26  C    8.419955   7.181916   6.496601   7.436126   8.129296
    27  H   11.884943  10.469811   9.665724  10.768991  11.344813
    28  N    7.381098   5.933614   5.214400   6.320802   6.823465
    29  C    8.126248   7.051845   6.433137   7.082501   8.069697
    30  O    7.094634   6.073493   5.520640   5.998003   7.115459
    31  H    9.134843   8.304515   7.760418   8.125959   9.351076
    32  H   11.126119   9.251352   8.306671   9.532763  10.034322
    33  Cl   6.340401   4.101636   3.128095   4.282747   4.861532
    34  H    3.039255   2.134449   2.520449   3.048430   2.441470
    35  H    3.018012   3.463687   3.809340   3.779673   4.279252
    36  O    2.460928   3.356868   3.868673   2.839098   4.258448
    37  H    3.235395   4.029959   4.448461   3.335747   4.931727
    38  H    8.539911   7.602318   7.027044   7.877249   8.563960
    39  H    7.721686   5.936322   5.082302   6.366449   6.746095
    40  H    7.440292   6.105589   5.451552   6.621783   6.937242
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216246   0.000000
    13  N    2.406450   2.635000   0.000000
    14  H    3.150454   3.420809   1.007608   0.000000
    15  H    3.027850   3.236453   1.009610   1.612305   0.000000
    16  Cu   2.773293   2.015327   2.055781   2.627597   2.499618
    17  H    7.248997   6.488387   5.670218   5.483129   5.774001
    18  H    8.096625   7.274708   6.960837   6.685325   7.369530
    19  H    8.127557   7.122508   7.343153   7.304272   7.717808
    20  C    8.056957   7.139439   6.966619   6.827232   7.280844
    21  C    6.971021   6.080102   5.721501   5.665345   5.920799
    22  H    7.334970   6.246742   6.579430   6.834175   6.686354
    23  C    7.299402   6.311730   6.198162   6.352775   6.227492
    24  H    6.786666   5.849386   5.612885   5.863282   5.504020
    25  O    6.126993   5.030533   5.941755   6.140679   6.444938
    26  C    5.540091   4.680890   4.456866   4.430009   4.834831
    27  H    9.011818   8.097179   7.792387   7.633922   8.014547
    28  N    4.713499   4.031489   3.211054   3.213267   3.446049
    29  C    5.073683   4.020435   4.675657   4.897459   5.153027
    30  O    4.019719   2.893586   4.016436   4.443050   4.520005
    31  H    6.060571   4.920854   6.246115   6.550149   6.781354
    32  H    8.338282   7.371582   7.116465   7.220737   7.072031
    33  Cl   4.103723   3.444098   3.401456   4.177357   3.027930
    34  H    3.424498   4.299480   2.545647   2.799007   2.300614
    35  H    2.079846   3.004444   2.087453   2.175019   2.832301
    36  O    1.296930   2.199897   3.596590   4.261007   4.162975
    37  H    1.867352   2.287167   4.273754   4.979169   4.847763
    38  H    5.730445   4.987415   4.658642   4.439681   5.186629
    39  H    5.165956   4.471635   3.567740   3.687694   3.520103
    40  H    5.006981   4.532415   3.167304   2.863412   3.409646
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.546829   0.000000
    18  H    5.670820   2.469512   0.000000
    19  H    5.668048   3.037777   1.759519   0.000000
    20  C    5.484848   2.115112   1.086084   1.083119   0.000000
    21  C    4.264599   1.087274   2.169090   2.176464   1.525025
    22  H    4.740996   3.047473   3.780411   2.602142   2.780343
    23  C    4.569954   2.133825   3.474026   2.785987   2.524764
    24  H    4.085068   2.516804   4.331242   3.799062   3.487380
    25  O    4.034392   3.947414   3.438138   2.459882   3.044580
    26  C    2.951009   2.087506   2.760216   2.904480   2.556441
    27  H    6.364802   2.411832   1.754679   1.754274   1.085232
    28  N    2.053287   2.552065   4.005026   4.317829   3.835401
    29  C    2.777164   3.437067   3.619080   3.113464   3.287625
    30  O    2.022326   4.347778   4.796037   4.310804   4.485866
    31  H    4.292750   4.873500   4.348617   3.257772   3.958672
    32  H    5.592101   2.444417   3.757272   3.112684   2.760966
    33  Cl   2.453327   5.197767   6.951276   6.629092   6.433754
    34  H    4.471054   7.960029   9.409554   9.867950   9.439509
    35  H    3.576691   7.357432   8.193805   8.657867   8.377883
    36  O    4.030050   8.504829   9.214792   9.195372   9.199993
    37  H    4.286632   8.737947   9.313202   9.133604   9.250536
    38  H    3.431287   2.498862   2.395307   3.027857   2.637262
    39  H    2.471947   2.468723   4.415538   4.572412   4.046587
    40  H    2.643744   2.627778   4.069689   4.764736   4.115712
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169770   0.000000
    23  C    1.526255   1.086094   0.000000
    24  H    2.191710   1.757688   1.086678   0.000000
    25  O    2.923558   2.720511   3.266819   3.790139   0.000000
    26  C    1.541474   2.885717   2.552456   2.785815   2.378757
    27  H    2.143079   3.123354   2.762657   3.760753   4.001126
    28  N    2.514872   3.710145   3.175036   2.885727   3.588473
    29  C    2.586958   2.806396   3.025464   3.231843   1.296492
    30  O    3.618611   3.585990   3.835517   3.735717   2.200299
    31  H    3.844420   3.283772   3.993301   4.419536   0.961465
    32  H    2.150590   1.752380   1.084722   1.746377   4.165800
    33  Cl   4.996121   4.754402   4.562594   3.644153   5.254208
    34  H    8.145371   8.953017   8.523499   7.799834   8.453724
    35  H    7.335612   8.243419   7.978746   7.513554   7.034527
    36  O    8.180056   8.446000   8.491945   7.996406   7.066169
    37  H    8.299467   8.366346   8.535054   8.087546   6.872943
    38  H    2.149102   3.776847   3.463695   3.819390   2.699733
    39  H    2.554194   3.454742   2.784365   2.214583   4.040438
    40  H    2.926308   4.504688   3.834864   3.603173   4.332764
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479156   0.000000
    28  N    1.472833   4.603135   0.000000
    29  C    1.510730   4.273082   2.398566   0.000000
    30  O    2.391410   5.447986   2.624662   1.216815   0.000000
    31  H    3.217767   4.874425   4.264001   1.866895   2.287415
    32  H    3.481683   2.554980   4.073629   4.069775   4.917832
    33  Cl   4.295865   7.057828   3.311840   4.156121   3.487258
    34  H    6.969198  10.207510   5.639488   7.193259   6.429990
    35  H    5.907316   9.302806   4.929518   5.906227   5.143116
    36  O    6.725790  10.183397   5.984734   6.125833   5.026684
    37  H    6.859859  10.250430   6.279905   6.060160   4.915819
    38  H    1.087540   3.626567   2.074464   2.071124   2.930912
    39  H    2.059627   4.638735   1.010555   2.919669   3.111129
    40  H    2.045038   4.822210   1.007928   3.211684   3.486315
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.891740   0.000000
    33  Cl   5.451182   5.390278   0.000000
    34  H    8.687912   9.369489   4.976637   0.000000
    35  H    7.185130   8.950433   5.210443   2.501679   0.000000
    36  O    6.870541   9.544654   5.193072   3.968766   2.636778
    37  H    6.551873   9.603293   5.386340   4.878049   3.497863
    38  H    3.530656   4.278559   5.168348   7.147367   5.824856
    39  H    4.704033   3.589806   2.848805   5.805012   5.497550
    40  H    5.061412   4.596483   4.003636   5.453617   4.793414
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961433   0.000000
    38  H    6.861110   7.028634   0.000000
    39  H    6.451444   6.747769   2.882917   0.000000
    40  H    6.272820   6.685726   2.211010   1.614307   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.20D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.815477    0.339973    0.920707
      2          6           0       -4.056385   -0.574576    0.814058
      3          6           0       -5.367667    0.179304    1.003244
      4          1           0       -5.362381    0.756021    1.923546
      5          1           0       -6.183810   -0.533600    1.061684
      6          1           0       -5.570060    0.853023    0.179189
      7          6           0       -4.061745   -1.405189   -0.466035
      8          1           0       -3.132744   -1.946903   -0.619820
      9          1           0       -4.232014   -0.780017   -1.338878
     10          1           0       -4.863996   -2.133978   -0.425120
     11          6           0       -2.539865    1.170009   -0.308787
     12          8           0       -1.458948    1.176662   -0.866308
     13          7           0       -1.585473   -0.415612    1.229374
     14          1           0       -1.369670   -0.319107    2.208858
     15          1           0       -1.732777   -1.401718    1.070598
     16         29           0       -0.016611    0.058204   -0.011757
     17          1           0        4.008539   -1.235370    1.661112
     18          1           0        5.202888    0.892226    2.042370
     19          1           0        5.561411    1.006883    0.323585
     20          6           0        5.341635    0.318683    1.130571
     21          6           0        4.120595   -0.543947    0.829521
     22          1           0        4.479550   -0.711361   -1.303792
     23          6           0        4.306492   -1.357678   -0.448265
     24          1           0        3.453852   -1.992375   -0.674175
     25          8           0        3.533397    1.793936   -0.824773
     26          6           0        2.802945    0.255986    0.836441
     27          1           0        6.206251   -0.322280    1.269622
     28          7           0        1.615997   -0.588928    1.052105
     29          6           0        2.532540    1.092501   -0.392147
     30          8           0        1.434038    1.141116   -0.913268
     31          1           0        3.271529    2.329713   -1.578950
     32          1           0        5.169222   -2.007326   -0.346890
     33         17           0       -0.111010   -1.942430   -1.428574
     34          1           0       -3.951475   -1.250458    1.659940
     35          1           0       -2.982951    1.055349    1.720076
     36          8           0       -3.531152    1.899977   -0.716863
     37          1           0       -3.279206    2.413192   -1.489837
     38          1           0        2.840943    0.973919    1.652450
     39          1           0        1.763082   -1.514415    0.673870
     40          1           0        1.461931   -0.710150    2.040784
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7362845      0.1660261      0.1578304
 Leave Link  202 at Fri Jul 30 00:45:51 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.7790272796 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2745
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.19D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     177
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    365.816 Ang**2
 GePol: Cavity volume                                =    400.464 Ang**3
 Leave Link  301 at Fri Jul 30 00:45:51 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.98D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 00:45:52 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 00:45:53 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996879   -0.078937    0.000947   -0.000989 Ang=  -9.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75463660488    
 Leave Link  401 at Fri Jul 30 00:45:59 2021, MaxMem=  4294967296 cpu:        96.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22605075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2709.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.33D-15 for   2326   1769.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2709.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.01D-12 for   2497   2493.
 E= -2905.02531626751    
 DIIS: error= 5.94D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.02531626751     IErMin= 1 ErrMin= 5.94D-03
 ErrMax= 5.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.94D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.05D-03 MaxDP=3.93D-01              OVMax= 3.81D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.03D-03    CP:  1.01D+00
 E= -2905.09843387785     Delta-E=       -0.073117610340 Rises=F Damp=F
 DIIS: error= 8.95D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09843387785     IErMin= 2 ErrMin= 8.95D-04
 ErrMax= 8.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-03 BMatP= 2.03D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.95D-03
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.108D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.62D-04 MaxDP=4.88D-02 DE=-7.31D-02 OVMax= 8.22D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.95D-04    CP:  1.01D+00  1.05D+00
 E= -2905.10073226128     Delta-E=       -0.002298383432 Rises=F Damp=F
 DIIS: error= 5.47D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10073226128     IErMin= 3 ErrMin= 5.47D-04
 ErrMax= 5.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 5.26D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
 Coeff-Com: -0.539D-01 0.425D+00 0.629D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.536D-01 0.422D+00 0.631D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.59D-02 DE=-2.30D-03 OVMax= 2.98D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  1.01D+00  1.04D+00  9.57D-01
 E= -2905.10100190599     Delta-E=       -0.000269644710 Rises=F Damp=F
 DIIS: error= 3.22D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10100190599     IErMin= 4 ErrMin= 3.22D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 1.62D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
 Coeff-Com: -0.529D-02-0.442D-02 0.311D+00 0.699D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.528D-02-0.441D-02 0.310D+00 0.700D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.46D-05 MaxDP=6.64D-03 DE=-2.70D-04 OVMax= 1.69D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  1.01D+00  1.04D+00  1.04D+00  9.89D-01
 E= -2905.10105880928     Delta-E=       -0.000056903293 Rises=F Damp=F
 DIIS: error= 2.29D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10105880928     IErMin= 5 ErrMin= 2.29D-04
 ErrMax= 2.29D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 3.72D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
 Coeff-Com:  0.227D-02-0.463D-01 0.120D+00 0.403D+00 0.520D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.226D-02-0.462D-01 0.120D+00 0.403D+00 0.521D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=3.12D-03 DE=-5.69D-05 OVMax= 1.22D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  1.01D+00  1.04D+00  1.06D+00  9.56D-01  8.84D-01
 E= -2905.10107138143     Delta-E=       -0.000012572145 Rises=F Damp=F
 DIIS: error= 2.20D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10107138143     IErMin= 6 ErrMin= 2.20D-04
 ErrMax= 2.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-06 BMatP= 7.53D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
 Coeff-Com:  0.128D-02-0.122D-01-0.124D-01 0.903D-02 0.133D+00 0.881D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.128D-02-0.122D-01-0.124D-01 0.901D-02 0.133D+00 0.881D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.56D-06 MaxDP=1.78D-03 DE=-1.26D-05 OVMax= 1.70D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.26D-06    CP:  1.01D+00  1.04D+00  1.07D+00  9.82D-01  9.85D-01
                    CP:  1.18D+00
 E= -2905.10107930941     Delta-E=       -0.000007927976 Rises=F Damp=F
 DIIS: error= 2.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10107930941     IErMin= 7 ErrMin= 2.01D-04
 ErrMax= 2.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 7.25D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
 Coeff-Com: -0.222D-04 0.647D-02-0.333D-01-0.924D-01-0.798D-01 0.327D+00
 Coeff-Com:  0.872D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.222D-04 0.646D-02-0.332D-01-0.922D-01-0.797D-01 0.327D+00
 Coeff:      0.872D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.10D-06 MaxDP=7.55D-04 DE=-7.93D-06 OVMax= 1.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.77D-06    CP:  1.01D+00  1.04D+00  1.07D+00  9.85D-01  1.04D+00
                    CP:  1.35D+00  1.28D+00
 E= -2905.10108643537     Delta-E=       -0.000007125968 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10108643537     IErMin= 8 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 4.78D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
 Coeff-Com: -0.118D-02 0.142D-01-0.250D-02-0.444D-01-0.152D+00-0.634D+00
 Coeff-Com:  0.326D+00 0.149D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.118D-02 0.142D-01-0.250D-02-0.443D-01-0.152D+00-0.633D+00
 Coeff:      0.325D+00 0.149D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.87D-06 MaxDP=1.04D-03 DE=-7.13D-06 OVMax= 3.77D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.87D-06    CP:  1.01D+00  1.04D+00  1.07D+00  9.89D-01  1.08D+00
                    CP:  1.50D+00  1.84D+00  2.52D+00
 E= -2905.10109830781     Delta-E=       -0.000011872435 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10109830781     IErMin= 9 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 3.50D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.125D-03-0.595D-02 0.375D-01 0.101D+00 0.747D-01-0.471D+00
 Coeff-Com: -0.102D+01 0.168D+00 0.212D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.125D-03-0.595D-02 0.375D-01 0.100D+00 0.746D-01-0.470D+00
 Coeff:     -0.102D+01 0.167D+00 0.211D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=1.93D-03 DE=-1.19D-05 OVMax= 7.25D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  1.01D+00  1.04D+00  1.06D+00  9.99D-01  1.11D+00
                    CP:  1.72D+00  2.75D+00  3.00D+00  2.36D+00
 E= -2905.10111143555     Delta-E=       -0.000013127740 Rises=F Damp=F
 DIIS: error= 4.46D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10111143555     IErMin=10 ErrMin= 4.46D-05
 ErrMax= 4.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-03-0.984D-02 0.183D-01 0.663D-01 0.109D+00 0.673D-01
 Coeff-Com: -0.596D+00-0.644D+00 0.974D+00 0.101D+01
 Coeff:      0.510D-03-0.984D-02 0.183D-01 0.663D-01 0.109D+00 0.673D-01
 Coeff:     -0.596D+00-0.644D+00 0.974D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.02D-06 MaxDP=1.24D-03 DE=-1.31D-05 OVMax= 3.89D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  1.01D+00  1.04D+00  1.07D+00  1.00D+00  1.13D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2905.10111381896     Delta-E=       -0.000002383411 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10111381896     IErMin=11 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 5.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.126D-02-0.470D-03 0.181D-02 0.131D-01 0.555D-01
 Coeff-Com:  0.812D-02-0.139D+00-0.483D-01 0.184D+00 0.926D+00
 Coeff:      0.114D-03-0.126D-02-0.470D-03 0.181D-02 0.131D-01 0.555D-01
 Coeff:      0.812D-02-0.139D+00-0.483D-01 0.184D+00 0.926D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.77D-04 DE=-2.38D-06 OVMax= 4.09D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.98D-07    CP:  1.01D+00  1.04D+00  1.07D+00  1.00D+00  1.15D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.23D+00
 E= -2905.10111392235     Delta-E=       -0.000000103387 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10111392235     IErMin=12 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 5.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-04 0.138D-02-0.318D-02-0.114D-01-0.137D-01 0.202D-02
 Coeff-Com:  0.112D+00 0.659D-01-0.185D+00-0.122D+00 0.303D+00 0.852D+00
 Coeff:     -0.595D-04 0.138D-02-0.318D-02-0.114D-01-0.137D-01 0.202D-02
 Coeff:      0.112D+00 0.659D-01-0.185D+00-0.122D+00 0.303D+00 0.852D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.73D-07 MaxDP=1.02D-04 DE=-1.03D-07 OVMax= 1.15D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.30D-07    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.16D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.35D+00  1.26D+00
 E= -2905.10111396673     Delta-E=       -0.000000044382 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10111396673     IErMin=13 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 3.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-04 0.531D-03-0.983D-04-0.211D-02-0.473D-02-0.188D-01
 Coeff-Com:  0.123D-01 0.491D-01-0.708D-02-0.747D-01-0.234D+00 0.241D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.392D-04 0.531D-03-0.983D-04-0.211D-02-0.473D-02-0.188D-01
 Coeff:      0.123D-01 0.491D-01-0.708D-02-0.747D-01-0.234D+00 0.241D+00
 Coeff:      0.104D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.09D-07 MaxDP=8.71D-05 DE=-4.44D-08 OVMax= 1.20D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.69D-07    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.17D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.41D+00  1.56D+00  1.76D+00
 E= -2905.10111401024     Delta-E=       -0.000000043517 Rises=F Damp=F
 DIIS: error= 9.32D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10111401024     IErMin=14 ErrMin= 9.32D-06
 ErrMax= 9.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 2.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-04-0.905D-03 0.213D-02 0.800D-02 0.792D-02-0.180D-02
 Coeff-Com: -0.794D-01-0.382D-01 0.130D+00 0.793D-01-0.267D+00-0.645D+00
 Coeff-Com:  0.523D-01 0.175D+01
 Coeff:      0.360D-04-0.905D-03 0.213D-02 0.800D-02 0.792D-02-0.180D-02
 Coeff:     -0.794D-01-0.382D-01 0.130D+00 0.793D-01-0.267D+00-0.645D+00
 Coeff:      0.523D-01 0.175D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.45D-04 DE=-4.35D-08 OVMax= 2.29D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.46D-07    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.18D+00
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.50D+00  2.06D+00  3.00D+00  2.73D+00
 E= -2905.10111408072     Delta-E=       -0.000000070473 Rises=F Damp=F
 DIIS: error= 7.09D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10111408072     IErMin=15 ErrMin= 7.09D-06
 ErrMax= 7.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-04-0.924D-03 0.947D-03 0.630D-02 0.763D-02 0.189D-01
 Coeff-Com: -0.524D-01-0.657D-01 0.724D-01 0.117D+00 0.584D-01-0.718D+00
 Coeff-Com: -0.112D+01 0.118D+01 0.150D+01
 Coeff:      0.518D-04-0.924D-03 0.947D-03 0.630D-02 0.763D-02 0.189D-01
 Coeff:     -0.524D-01-0.657D-01 0.724D-01 0.117D+00 0.584D-01-0.718D+00
 Coeff:     -0.112D+01 0.118D+01 0.150D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=2.55D-04 DE=-7.05D-08 OVMax= 3.67D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.12D-06    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.19D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.62D+00  2.84D+00  3.00D+00  3.00D+00  2.99D+00
 E= -2905.10111415646     Delta-E=       -0.000000075740 Rises=F Damp=F
 DIIS: error= 3.70D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10111415646     IErMin=16 ErrMin= 3.70D-06
 ErrMax= 3.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.887D-05 0.328D-03-0.117D-02-0.307D-02-0.243D-02 0.567D-02
 Coeff-Com:  0.353D-01 0.538D-02-0.601D-01-0.145D-01 0.164D+00 0.150D+00
 Coeff-Com: -0.376D+00-0.779D+00 0.571D+00 0.130D+01
 Coeff:     -0.887D-05 0.328D-03-0.117D-02-0.307D-02-0.243D-02 0.567D-02
 Coeff:      0.353D-01 0.538D-02-0.601D-01-0.145D-01 0.164D+00 0.150D+00
 Coeff:     -0.376D+00-0.779D+00 0.571D+00 0.130D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=1.88D-04 DE=-7.57D-08 OVMax= 3.02D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.02D-07    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.20D+00
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00
 E= -2905.10111418497     Delta-E=       -0.000000028516 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10111418497     IErMin=17 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-10 BMatP= 4.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.287D-03-0.561D-03-0.215D-02-0.244D-02-0.193D-02
 Coeff-Com:  0.192D-01 0.167D-01-0.329D-01-0.283D-01 0.347D-01 0.242D+00
 Coeff-Com:  0.190D+00-0.542D+00-0.252D+00 0.356D+00 0.100D+01
 Coeff:     -0.133D-04 0.287D-03-0.561D-03-0.215D-02-0.244D-02-0.193D-02
 Coeff:      0.192D-01 0.167D-01-0.329D-01-0.283D-01 0.347D-01 0.242D+00
 Coeff:      0.190D+00-0.542D+00-0.252D+00 0.356D+00 0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.52D-07 MaxDP=6.02D-05 DE=-2.85D-08 OVMax= 9.51D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.21D+00
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.37D+00
 E= -2905.10111418800     Delta-E=       -0.000000003031 Rises=F Damp=F
 DIIS: error= 6.53D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10111418800     IErMin=18 ErrMin= 6.53D-07
 ErrMax= 6.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 8.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-06-0.363D-04 0.151D-03 0.416D-03-0.352D-04-0.681D-03
 Coeff-Com: -0.602D-02 0.174D-02 0.744D-02-0.672D-04-0.264D-01 0.248D-01
 Coeff-Com:  0.123D+00 0.583D-01-0.191D+00-0.235D+00 0.217D+00 0.103D+01
 Coeff:      0.617D-06-0.363D-04 0.151D-03 0.416D-03-0.352D-04-0.681D-03
 Coeff:     -0.602D-02 0.174D-02 0.744D-02-0.672D-04-0.264D-01 0.248D-01
 Coeff:      0.123D+00 0.583D-01-0.191D+00-0.235D+00 0.217D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=2.83D-05 DE=-3.03D-09 OVMax= 2.98D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.41D-08    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.21D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00  1.50D+00  1.51D+00
 E= -2905.10111418842     Delta-E=       -0.000000000417 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10111418842     IErMin=19 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 2.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-05-0.448D-04 0.104D-03 0.380D-03 0.377D-03 0.271D-05
 Coeff-Com: -0.330D-02-0.237D-02 0.605D-02 0.426D-02-0.107D-01-0.450D-01
 Coeff-Com: -0.255D-01 0.105D+00 0.381D-01-0.762D-01-0.183D+00 0.386D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.176D-05-0.448D-04 0.104D-03 0.380D-03 0.377D-03 0.271D-05
 Coeff:     -0.330D-02-0.237D-02 0.605D-02 0.426D-02-0.107D-01-0.450D-01
 Coeff:     -0.255D-01 0.105D+00 0.381D-01-0.762D-01-0.183D+00 0.386D-01
 Coeff:      0.115D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.16D-08 MaxDP=1.57D-05 DE=-4.17D-10 OVMax= 1.25D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.87D-08    CP:  1.01D+00  1.04D+00  1.07D+00  1.01D+00  1.21D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  1.54D+00  1.72D+00  1.43D+00
 E= -2905.10111418858     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 4.97D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10111418858     IErMin=20 ErrMin= 4.97D-07
 ErrMax= 4.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 7.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-07 0.479D-05-0.187D-04-0.711D-04 0.109D-03-0.927D-04
 Coeff-Com:  0.139D-02-0.660D-03-0.110D-02 0.921D-04 0.482D-02-0.114D-01
 Coeff-Com: -0.332D-01-0.812D-02 0.542D-01 0.635D-01-0.631D-01-0.295D+00
 Coeff-Com: -0.263D-01 0.132D+01
 Coeff:      0.235D-07 0.479D-05-0.187D-04-0.711D-04 0.109D-03-0.927D-04
 Coeff:      0.139D-02-0.660D-03-0.110D-02 0.921D-04 0.482D-02-0.114D-01
 Coeff:     -0.332D-01-0.812D-02 0.542D-01 0.635D-01-0.631D-01-0.295D+00
 Coeff:     -0.263D-01 0.132D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.45D-08 MaxDP=6.61D-06 DE=-1.56D-10 OVMax= 9.43D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10111418864     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10111418864     IErMin=20 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 5.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-04-0.865D-04-0.312D-03-0.207D-03 0.159D-03 0.274D-02
 Coeff-Com:  0.132D-02-0.494D-02-0.299D-02 0.112D-01 0.403D-01 0.163D-01
 Coeff-Com: -0.951D-01-0.304D-01 0.770D-01 0.169D+00-0.741D-01-0.116D+01
 Coeff-Com:  0.231D+00 0.182D+01
 Coeff:      0.262D-04-0.865D-04-0.312D-03-0.207D-03 0.159D-03 0.274D-02
 Coeff:      0.132D-02-0.494D-02-0.299D-02 0.112D-01 0.403D-01 0.163D-01
 Coeff:     -0.951D-01-0.304D-01 0.770D-01 0.169D+00-0.741D-01-0.116D+01
 Coeff:      0.231D+00 0.182D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.42D-08 MaxDP=1.34D-05 DE=-6.18D-11 OVMax= 1.68D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.35D-08    CP:  1.00D+00
 E= -2905.10111418882     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10111418882     IErMin=20 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 3.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-05 0.159D-05-0.120D-03 0.245D-03-0.500D-03 0.516D-03
 Coeff-Com: -0.278D-03-0.371D-03-0.160D-05 0.176D-01 0.248D-01-0.172D-01
 Coeff-Com: -0.429D-01-0.232D-01 0.771D-01 0.169D+00-0.235D+00-0.775D+00
 Coeff-Com:  0.400D+00 0.141D+01
 Coeff:     -0.547D-05 0.159D-05-0.120D-03 0.245D-03-0.500D-03 0.516D-03
 Coeff:     -0.278D-03-0.371D-03-0.160D-05 0.176D-01 0.248D-01-0.172D-01
 Coeff:     -0.429D-01-0.232D-01 0.771D-01 0.169D+00-0.235D+00-0.775D+00
 Coeff:      0.400D+00 0.141D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.05D-08 MaxDP=9.74D-06 DE=-1.83D-10 OVMax= 1.37D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.95D-08    CP:  1.00D+00  1.78D+00
 E= -2905.10111418898     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10111418898     IErMin=20 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-12 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-04-0.726D-04 0.428D-04-0.376D-03 0.938D-04 0.662D-03
 Coeff-Com:  0.320D-03-0.393D-02-0.139D-01-0.527D-02 0.333D-01 0.126D-01
 Coeff-Com: -0.279D-01-0.757D-01 0.273D-01 0.551D+00-0.127D+00-0.917D+00
 Coeff-Com:  0.772D-01 0.147D+01
 Coeff:      0.421D-04-0.726D-04 0.428D-04-0.376D-03 0.938D-04 0.662D-03
 Coeff:      0.320D-03-0.393D-02-0.139D-01-0.527D-02 0.333D-01 0.126D-01
 Coeff:     -0.279D-01-0.757D-01 0.273D-01 0.551D+00-0.127D+00-0.917D+00
 Coeff:      0.772D-01 0.147D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.62D-08 MaxDP=9.06D-06 DE=-1.59D-10 OVMax= 9.83D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00  2.29D+00  2.01D+00
 E= -2905.10111418896     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 5.34D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10111418898     IErMin=20 ErrMin= 5.34D-08
 ErrMax= 5.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 6.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-04-0.959D-04 0.195D-03-0.166D-03 0.149D-03 0.155D-03
 Coeff-Com: -0.848D-03-0.907D-02-0.104D-01 0.128D-01 0.187D-01 0.333D-02
 Coeff-Com: -0.442D-01-0.575D-01 0.209D+00 0.260D+00-0.364D+00-0.503D+00
 Coeff-Com:  0.386D+00 0.110D+01
 Coeff:      0.386D-04-0.959D-04 0.195D-03-0.166D-03 0.149D-03 0.155D-03
 Coeff:     -0.848D-03-0.907D-02-0.104D-01 0.128D-01 0.187D-01 0.333D-02
 Coeff:     -0.442D-01-0.575D-01 0.209D+00 0.260D+00-0.364D+00-0.503D+00
 Coeff:      0.386D+00 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=4.59D-06 DE= 1.64D-11 OVMax= 4.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.80D-09    CP:  1.00D+00  2.49D+00  2.46D+00  1.34D+00
 E= -2905.10111418893     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10111418898     IErMin=20 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-04-0.867D-05 0.182D-04 0.115D-03 0.751D-04-0.784D-04
 Coeff-Com: -0.156D-02-0.225D-02 0.337D-02 0.162D-02-0.121D-02 0.277D-02
 Coeff-Com:  0.499D-02-0.335D-01 0.135D-01 0.730D-01-0.569D-01-0.194D+00
 Coeff-Com:  0.179D+00 0.101D+01
 Coeff:     -0.789D-04-0.867D-05 0.182D-04 0.115D-03 0.751D-04-0.784D-04
 Coeff:     -0.156D-02-0.225D-02 0.337D-02 0.162D-02-0.121D-02 0.277D-02
 Coeff:      0.499D-02-0.335D-01 0.135D-01 0.730D-01-0.569D-01-0.194D+00
 Coeff:      0.179D+00 0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.88D-09 MaxDP=1.99D-06 DE= 3.82D-11 OVMax= 1.15D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.20D-09    CP:  1.00D+00  2.56D+00  2.61D+00  1.32D+00  1.32D+00
 E= -2905.10111418897     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 8.67D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10111418898     IErMin=20 ErrMin= 8.67D-09
 ErrMax= 8.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 4.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-04 0.347D-05-0.143D-03-0.791D-04 0.873D-03 0.330D-02
 Coeff-Com:  0.178D-02-0.686D-02-0.377D-02 0.430D-02 0.156D-01-0.801D-03
 Coeff-Com: -0.108D+00 0.273D-03 0.179D+00 0.393D-01-0.253D+00-0.147D+00
 Coeff-Com:  0.441D+00 0.835D+00
 Coeff:      0.526D-04 0.347D-05-0.143D-03-0.791D-04 0.873D-03 0.330D-02
 Coeff:      0.178D-02-0.686D-02-0.377D-02 0.430D-02 0.156D-01-0.801D-03
 Coeff:     -0.108D+00 0.273D-03 0.179D+00 0.393D-01-0.253D+00-0.147D+00
 Coeff:      0.441D+00 0.835D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.51D-09 MaxDP=7.19D-07 DE=-4.37D-11 OVMax= 4.40D-07

 Error on total polarization charges =  0.01632
 SCF Done:  E(UBHandHLYP) =  -2905.10111419     A.U. after   26 cycles
            NFock= 26  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900698970274D+03 PE=-1.118808654858D+04 EE= 3.225507436839D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 00:58:14 2021, MaxMem=  4294967296 cpu:     11722.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95775682D+02


 **** Warning!!: The largest beta MO coefficient is  0.94514499D+02

 Leave Link  801 at Fri Jul 30 00:58:14 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 00:58:15 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 00:58:15 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 01:12:24 2021, MaxMem=  4294967296 cpu:     13530.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.03D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-01 8.19D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-03 3.96D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.85D-05 6.19D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.57D-07 6.81D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.81D-09 5.71D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.76D-11 4.90D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.36D-13 3.35D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.25D-15 3.18D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.32D-16 1.37D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.37D-15 2.59D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.95D-16 1.44D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 02:31:17 2021, MaxMem=  4294967296 cpu:     75703.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Fri Jul 30 02:31:35 2021, MaxMem=  4294967296 cpu:       289.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 02:31:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 02:41:15 2021, MaxMem=  4294967296 cpu:      9282.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.75015489D-01 2.98878653D+00 4.20875737D+00
 Polarizability= 2.48006152D+02-1.70652605D-01 2.03042399D+02
                -4.37019291D-02-1.63245762D+00 2.00067901D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000284928   -0.000097991    0.000136005
      2        6          -0.000082326   -0.000031304   -0.000038533
      3        6           0.000044580   -0.000047045    0.000010246
      4        1           0.000021777    0.000076591   -0.000016985
      5        1           0.000010477    0.000031716    0.000014584
      6        1           0.000006954    0.000041126   -0.000030842
      7        6          -0.000024417   -0.000139103   -0.000002810
      8        1          -0.000125505   -0.000147148    0.000031633
      9        1          -0.000036402   -0.000003024   -0.000001867
     10        1           0.000027813    0.000002620   -0.000027577
     11        6          -0.000482170    0.000192131    0.000112224
     12        8           0.000608503   -0.000114350    0.000348830
     13        7           0.000272009   -0.000224936   -0.000466097
     14        1           0.000191767    0.000005793   -0.000016455
     15        1          -0.000068572    0.000082272    0.000045422
     16       29          -0.000080792    0.000080731   -0.000952621
     17        1          -0.000215346   -0.000073591   -0.000355700
     18        1           0.000015877    0.000015878    0.000040730
     19        1          -0.000072465    0.000160583    0.000140378
     20        6          -0.000102517   -0.000088750   -0.000189693
     21        6           0.000210643    0.000751983   -0.000448517
     22        1           0.000164553    0.000094789   -0.000016831
     23        6           0.000161219   -0.000185084   -0.000394770
     24        1          -0.000337345   -0.000310929    0.000206870
     25        8          -0.000137959   -0.000129810   -0.000141632
     26        6           0.000311139   -0.000414801    0.000941975
     27        1           0.000034561    0.000043148    0.000027559
     28        7          -0.001433866   -0.000483428   -0.000320826
     29        6          -0.000412236   -0.000319170    0.000785983
     30        8           0.000807928    0.000429087    0.000237871
     31        1          -0.000046878    0.000092018   -0.000091426
     32        1           0.000070680   -0.000057402    0.000153881
     33       17           0.000027863    0.000262458   -0.000100009
     34        1          -0.000108386   -0.000058624    0.000057459
     35        1          -0.000020949    0.000057849   -0.000032659
     36        8           0.000204262   -0.000094272   -0.000045541
     37        1           0.000003338    0.000001233    0.000009558
     38        1           0.000106922    0.000350588   -0.000086022
     39        1           0.000569625    0.000090647    0.000160506
     40        1           0.000200569    0.000157524    0.000315699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001433866 RMS     0.000290980
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 02:41:15 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000816578 RMS     0.000177352
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17735D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.46D-04 DEPred=-7.40D-04 R= 6.03D-01
 TightC=F SS=  1.41D+00  RLast= 7.40D-01 DXNew= 5.0454D+00 2.2201D+00
 Trust test= 6.03D-01 RLast= 7.40D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0  1  0
     Eigenvalues ---   -0.00108   0.00032   0.00126   0.00177   0.00200
     Eigenvalues ---    0.00216   0.00230   0.00294   0.00302   0.00324
     Eigenvalues ---    0.00654   0.00704   0.00813   0.01211   0.01230
     Eigenvalues ---    0.01610   0.01672   0.01988   0.01997   0.02662
     Eigenvalues ---    0.02887   0.03202   0.03506   0.03550   0.03841
     Eigenvalues ---    0.03862   0.03991   0.04217   0.04497   0.04559
     Eigenvalues ---    0.04591   0.04699   0.04730   0.04760   0.04773
     Eigenvalues ---    0.04815   0.04849   0.04858   0.04896   0.04935
     Eigenvalues ---    0.04996   0.05018   0.05084   0.05095   0.05381
     Eigenvalues ---    0.05565   0.05790   0.05861   0.06392   0.07873
     Eigenvalues ---    0.08157   0.09117   0.09581   0.12590   0.12621
     Eigenvalues ---    0.12846   0.12967   0.13104   0.13526   0.13661
     Eigenvalues ---    0.14115   0.14536   0.15135   0.15191   0.15656
     Eigenvalues ---    0.15800   0.16127   0.16146   0.17297   0.17639
     Eigenvalues ---    0.18285   0.18840   0.19433   0.19482   0.21234
     Eigenvalues ---    0.21363   0.23830   0.24739   0.27164   0.27535
     Eigenvalues ---    0.30261   0.30491   0.31218   0.31516   0.31988
     Eigenvalues ---    0.32193   0.33972   0.34320   0.34913   0.34948
     Eigenvalues ---    0.34986   0.35025   0.35169   0.35215   0.35317
     Eigenvalues ---    0.35318   0.35408   0.35712   0.36033   0.36116
     Eigenvalues ---    0.36171   0.36206   0.36808   0.37104   0.46615
     Eigenvalues ---    0.46927   0.47612   0.47736   0.49901   0.50365
     Eigenvalues ---    0.54971   0.55025   0.80362   0.81335
 Eigenvalue     1 is  -1.08D-03 should be greater than     0.000000 Eigenvector:
                          D68       D57       D61       D66       D67
   1                    0.24360   0.24031   0.23722   0.23507   0.23503
                          D65       D53       D63       D64       A40
   1                    0.22837   0.22480   0.21984   0.21980  -0.17408
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.10313309D-03 EMin=-1.08043266D-03
 I=     1 Eig=   -1.08D-03 Dot1= -8.65D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  8.65D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.97D-05.
 Quintic linear search produced a step of  0.05509.
 Iteration  1 RMS(Cart)=  0.07598257 RMS(Int)=  0.00420520
 Iteration  2 RMS(Cart)=  0.00780394 RMS(Int)=  0.00072925
 Iteration  3 RMS(Cart)=  0.00013646 RMS(Int)=  0.00072694
 Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.00072694
 ITry= 1 IFail=0 DXMaxC= 3.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92000   0.00020  -0.00003  -0.00173  -0.00176   2.91824
    R2        2.85128   0.00037  -0.00006   0.00171   0.00378   2.85506
    R3        2.78957   0.00058  -0.00009  -0.00061  -0.00010   2.78947
    R4        2.05172  -0.00006   0.00003   0.00048   0.00051   2.05223
    R5        2.88057  -0.00011   0.00003   0.00050   0.00052   2.88109
    R6        2.88367  -0.00022   0.00002  -0.00031  -0.00030   2.88337
    R7        2.05567   0.00000  -0.00001  -0.00003  -0.00004   2.05563
    R8        2.05241  -0.00008   0.00001   0.00016   0.00017   2.05258
    R9        2.05080  -0.00001   0.00000  -0.00003  -0.00003   2.05077
   R10        2.04748   0.00001   0.00000  -0.00011  -0.00011   2.04737
   R11        2.05290  -0.00014   0.00001   0.00026   0.00026   2.05316
   R12        2.05424   0.00001  -0.00001  -0.00039  -0.00041   2.05383
   R13        2.04965   0.00000   0.00001  -0.00001   0.00000   2.04965
   R14        2.29837   0.00039   0.00002   0.00052   0.00170   2.30007
   R15        2.45084  -0.00021  -0.00002  -0.00026  -0.00027   2.45057
   R16        3.80842  -0.00020  -0.00055   0.00631   0.00462   3.81304
   R17        1.90410   0.00002   0.00002  -0.00064  -0.00061   1.90349
   R18        1.90789  -0.00001   0.00000   0.00055   0.00056   1.90844
   R19        3.88486   0.00015  -0.00036  -0.02796  -0.02990   3.85496
   R20        3.88015  -0.00043   0.00127   0.01030   0.01288   3.89303
   R21        3.82164   0.00071  -0.00096  -0.02678  -0.02660   3.79505
   R22        4.63612   0.00024   0.00192   0.03927   0.04119   4.67731
   R23        2.05465   0.00033  -0.00005  -0.00012  -0.00017   2.05448
   R24        2.05240   0.00001  -0.00001  -0.00007  -0.00008   2.05232
   R25        2.04680   0.00018   0.00003  -0.00013  -0.00011   2.04669
   R26        2.88188  -0.00012  -0.00001  -0.00015  -0.00017   2.88171
   R27        2.05079   0.00000   0.00000   0.00000   0.00000   2.05079
   R28        2.88420  -0.00037   0.00009   0.00030   0.00039   2.88460
   R29        2.91296   0.00036   0.00026   0.00006   0.00032   2.91328
   R30        2.05242   0.00010   0.00004   0.00016   0.00020   2.05262
   R31        2.05352   0.00005  -0.00002   0.00010   0.00007   2.05360
   R32        2.04983  -0.00003   0.00000   0.00001   0.00000   2.04983
   R33        2.45001  -0.00028   0.00004  -0.00115  -0.00111   2.44891
   R34        1.81690   0.00002   0.00002   0.00016   0.00018   1.81709
   R35        2.78325   0.00027   0.00029   0.00009  -0.00032   2.78294
   R36        2.85487   0.00001   0.00008  -0.00051  -0.00235   2.85252
   R37        2.05515  -0.00032  -0.00020  -0.00057  -0.00077   2.05439
   R38        1.90967  -0.00001   0.00003  -0.00050  -0.00047   1.90920
   R39        1.90471  -0.00024   0.00003   0.00017   0.00020   1.90491
   R40        2.29945  -0.00027   0.00005   0.00094   0.00011   2.29956
   R41        1.81685   0.00001   0.00001   0.00005   0.00006   1.81691
    A1        1.99989   0.00024   0.00032   0.00792   0.00813   2.00803
    A2        1.96128   0.00006   0.00004   0.00210   0.00180   1.96308
    A3        1.89327  -0.00016  -0.00006  -0.00101  -0.00091   1.89236
    A4        1.87524  -0.00015  -0.00009  -0.00023   0.00016   1.87540
    A5        1.83968  -0.00009  -0.00019  -0.00456  -0.00495   1.83473
    A6        1.88792   0.00010  -0.00005  -0.00538  -0.00547   1.88245
    A7        1.97094  -0.00005  -0.00005  -0.00071  -0.00076   1.97018
    A8        1.96371   0.00015   0.00018   0.00144   0.00162   1.96533
    A9        1.80968  -0.00001  -0.00008  -0.00064  -0.00072   1.80896
   A10        1.95012  -0.00009   0.00003   0.00102   0.00104   1.95116
   A11        1.86893   0.00004   0.00002  -0.00024  -0.00022   1.86871
   A12        1.89067  -0.00004  -0.00012  -0.00115  -0.00127   1.88940
   A13        1.94292   0.00001   0.00003  -0.00061  -0.00058   1.94234
   A14        1.90576   0.00000   0.00001   0.00063   0.00064   1.90639
   A15        1.95392  -0.00005   0.00000   0.00013   0.00013   1.95406
   A16        1.88268   0.00002  -0.00002  -0.00040  -0.00043   1.88225
   A17        1.89146   0.00003  -0.00002  -0.00006  -0.00008   1.89137
   A18        1.88489   0.00000   0.00001   0.00031   0.00032   1.88520
   A19        1.96836  -0.00015   0.00003  -0.00058  -0.00055   1.96781
   A20        1.94022   0.00003   0.00005   0.00075   0.00080   1.94102
   A21        1.91420   0.00006  -0.00010  -0.00031  -0.00040   1.91380
   A22        1.88290   0.00008  -0.00001   0.00105   0.00104   1.88394
   A23        1.87843   0.00000   0.00004  -0.00162  -0.00158   1.87685
   A24        1.87640  -0.00002  -0.00001   0.00071   0.00070   1.87709
   A25        2.13990   0.00011  -0.00010  -0.00086  -0.00018   2.13972
   A26        2.01131   0.00000   0.00019   0.00059   0.00037   2.01169
   A27        2.13173  -0.00011  -0.00009   0.00015  -0.00033   2.13140
   A28        2.02489  -0.00009   0.00015  -0.00900  -0.01188   2.01301
   A29        1.90996   0.00010   0.00003   0.00067   0.00184   1.91179
   A30        1.92355   0.00002  -0.00006   0.00257   0.00299   1.92654
   A31        1.97324  -0.00009   0.00008   0.00024  -0.00262   1.97062
   A32        1.85216   0.00001   0.00005   0.00303   0.00266   1.85482
   A33        1.98379  -0.00013   0.00047   0.00979   0.01132   1.99512
   A34        1.81472   0.00009  -0.00060  -0.01695  -0.01685   1.79787
   A35        1.40781   0.00022   0.00002   0.00498   0.00788   1.41569
   A36        2.87119  -0.00036   0.00277  -0.01547  -0.01263   2.85856
   A37        1.59797  -0.00029   0.00020   0.01071   0.01586   1.61383
   A38        1.75194   0.00005  -0.00010   0.01892   0.01888   1.77082
   A39        1.79399  -0.00017   0.00079   0.00124  -0.00135   1.79264
   A40        2.79332  -0.00012   0.00244   0.10445   0.10652   2.89984
   A41        1.70252   0.00014  -0.00258  -0.06678  -0.06860   1.63392
   A42        1.39934   0.00009   0.00077   0.00335   0.00092   1.40026
   A43        1.64366   0.00028  -0.00268   0.00109  -0.00182   1.64185
   A44        1.77913  -0.00002   0.00004  -0.03943  -0.03892   1.74021
   A45        1.89218   0.00001  -0.00002   0.00013   0.00011   1.89229
   A46        1.94137   0.00005   0.00010   0.00077   0.00088   1.94225
   A47        1.88190  -0.00001   0.00003   0.00001   0.00004   1.88194
   A48        1.95497  -0.00017  -0.00007   0.00021   0.00013   1.95510
   A49        1.88502   0.00004  -0.00004  -0.00030  -0.00035   1.88467
   A50        1.90616   0.00008   0.00000  -0.00085  -0.00084   1.90531
   A51        1.86632   0.00020   0.00015  -0.00005   0.00011   1.86643
   A52        1.89002  -0.00024   0.00005   0.00069   0.00074   1.89077
   A53        1.81159  -0.00005   0.00005  -0.00061  -0.00056   1.81103
   A54        1.94908   0.00008   0.00006  -0.00044  -0.00037   1.94871
   A55        1.97141  -0.00020  -0.00011   0.00250   0.00239   1.97380
   A56        1.96551   0.00019  -0.00017  -0.00206  -0.00223   1.96328
   A57        1.94079   0.00024  -0.00005  -0.00039  -0.00043   1.94035
   A58        1.97130  -0.00068  -0.00024   0.00017  -0.00006   1.97124
   A59        1.91552  -0.00006   0.00013   0.00024   0.00037   1.91589
   A60        1.88477   0.00022  -0.00009  -0.00069  -0.00078   1.88398
   A61        1.87894  -0.00008  -0.00002   0.00010   0.00009   1.87902
   A62        1.86887   0.00038   0.00028   0.00059   0.00087   1.86974
   A63        1.93155  -0.00014   0.00005   0.00025   0.00030   1.93184
   A64        1.97342  -0.00082  -0.00005  -0.00190  -0.00119   1.97224
   A65        2.02272   0.00042  -0.00126  -0.00117  -0.00214   2.02058
   A66        1.89239   0.00025   0.00007   0.00142   0.00124   1.89362
   A67        1.86762   0.00017   0.00054   0.00059   0.00003   1.86764
   A68        1.87234   0.00030   0.00033   0.00137   0.00163   1.87397
   A69        1.82442  -0.00028   0.00054   0.00003   0.00087   1.82529
   A70        1.96504  -0.00007   0.00052  -0.00138   0.00061   1.96565
   A71        1.78282   0.00025  -0.00097   0.00274   0.00151   1.78433
   A72        2.00932   0.00009  -0.00015  -0.00562  -0.00639   2.00292
   A73        1.93186  -0.00038   0.00035  -0.00084  -0.00063   1.93123
   A74        1.91326   0.00001  -0.00006   0.00071  -0.00008   1.91319
   A75        1.85380   0.00009   0.00028   0.00502   0.00554   1.85934
   A76        2.01836   0.00001  -0.00036   0.00238   0.00259   2.02095
   A77        2.13222  -0.00001  -0.00029  -0.00165  -0.00137   2.13085
   A78        2.13175   0.00000   0.00075  -0.00067  -0.00109   2.13066
   A79        2.02113  -0.00014   0.00030   0.00791   0.01043   2.03156
   A80        1.93170   0.00000  -0.00003  -0.00017  -0.00020   1.93150
    D1       -1.35923   0.00016   0.00036   0.00002   0.00059  -1.35864
    D2        0.86829   0.00012   0.00052   0.00205   0.00277   0.87106
    D3        2.90727   0.00014   0.00041   0.00101   0.00163   2.90890
    D4        2.77700   0.00014   0.00021  -0.00762  -0.00759   2.76941
    D5       -1.27867   0.00010   0.00036  -0.00558  -0.00540  -1.28408
    D6        0.76031   0.00011   0.00026  -0.00663  -0.00655   0.75376
    D7        0.69057   0.00008   0.00028  -0.00155  -0.00129   0.68928
    D8        2.91809   0.00004   0.00043   0.00048   0.00089   2.91898
    D9       -1.32611   0.00006   0.00033  -0.00056  -0.00025  -1.32637
   D10       -2.21676  -0.00018  -0.00135  -0.04928  -0.05090  -2.26766
   D11        0.94796  -0.00004  -0.00131  -0.04371  -0.04487   0.90309
   D12       -0.02414  -0.00006  -0.00115  -0.04105  -0.04252  -0.06666
   D13        3.14059   0.00008  -0.00111  -0.03548  -0.03650   3.10408
   D14        1.98632  -0.00006  -0.00134  -0.04947  -0.05103   1.93529
   D15       -1.13214   0.00008  -0.00129  -0.04390  -0.04501  -1.17715
   D16       -1.76599   0.00005   0.00132   0.08538   0.08652  -1.67948
   D17        0.26447   0.00014   0.00136   0.09093   0.09256   0.35702
   D18        2.28688   0.00021   0.00061   0.07158   0.07190   2.35878
   D19        2.30172  -0.00018   0.00096   0.07386   0.07460   2.37632
   D20       -1.95101  -0.00009   0.00100   0.07941   0.08064  -1.87037
   D21        0.07141  -0.00002   0.00025   0.06006   0.05998   0.13139
   D22        0.32355  -0.00004   0.00125   0.08186   0.08287   0.40642
   D23        2.35401   0.00004   0.00129   0.08741   0.08892   2.44292
   D24       -1.90676   0.00012   0.00054   0.06806   0.06826  -1.83851
   D25       -0.92214   0.00005   0.00006   0.00298   0.00303  -0.91911
   D26       -2.99888   0.00001   0.00006   0.00345   0.00351  -2.99538
   D27        1.19798   0.00006   0.00004   0.00256   0.00261   1.20059
   D28        3.12642  -0.00004  -0.00018   0.00073   0.00055   3.12697
   D29        1.04967  -0.00008  -0.00017   0.00120   0.00103   1.05070
   D30       -1.03665  -0.00004  -0.00019   0.00032   0.00013  -1.03652
   D31        1.05881   0.00004  -0.00006   0.00170   0.00165   1.06045
   D32       -1.01794   0.00000  -0.00005   0.00217   0.00212  -1.01582
   D33       -3.10426   0.00004  -0.00007   0.00129   0.00122  -3.10304
   D34        0.89904   0.00005   0.00002   0.00526   0.00528   0.90432
   D35       -1.21829   0.00003  -0.00002   0.00376   0.00374  -1.21455
   D36        2.99221   0.00000   0.00002   0.00261   0.00264   2.99485
   D37        3.13752   0.00004   0.00013   0.00635   0.00648  -3.13918
   D38        1.02020   0.00001   0.00009   0.00485   0.00494   1.02514
   D39       -1.05249  -0.00002   0.00013   0.00371   0.00384  -1.04865
   D40       -1.09105   0.00001   0.00009   0.00593   0.00602  -1.08503
   D41        3.07481  -0.00002   0.00005   0.00444   0.00449   3.07929
   D42        1.00212  -0.00005   0.00009   0.00329   0.00339   1.00550
   D43       -0.03796   0.00011   0.00147   0.00027   0.00278  -0.03518
   D44        3.07892  -0.00004   0.00143  -0.00567  -0.00364   3.07528
   D45        3.12119  -0.00008  -0.00012  -0.00713  -0.00744   3.11375
   D46        0.00261   0.00006  -0.00007  -0.00157  -0.00145   0.00116
   D47        0.06173  -0.00008  -0.00095   0.02858   0.02683   0.08856
   D48       -1.75815   0.00000  -0.00525   0.01708   0.01307  -1.74508
   D49       -2.75744   0.00002  -0.00350  -0.07875  -0.08021  -2.83765
   D50        1.73792   0.00009  -0.00358  -0.04194  -0.04511   1.69282
   D51       -0.07275   0.00004   0.00029  -0.05035  -0.04957  -0.12233
   D52        2.80016  -0.00031   0.00329  -0.06499  -0.06099   2.73917
   D53        1.11663  -0.00005  -0.00187  -0.13488  -0.13744   0.97919
   D54       -1.80665  -0.00001   0.00002  -0.07984  -0.07928  -1.88594
   D55       -2.26389   0.00008  -0.00020  -0.05966  -0.05943  -2.32332
   D56        0.60903  -0.00027   0.00280  -0.07430  -0.07085   0.53817
   D57       -1.07451  -0.00001  -0.00236  -0.14419  -0.14730  -1.22181
   D58        2.28540   0.00003  -0.00047  -0.08915  -0.08914   2.19626
   D59        2.01344   0.00008  -0.00013  -0.05780  -0.05779   1.95565
   D60       -1.39683  -0.00027   0.00287  -0.07244  -0.06921  -1.46604
   D61       -3.08037  -0.00001  -0.00228  -0.14233  -0.14566   3.05716
   D62        0.27954   0.00002  -0.00039  -0.08729  -0.08750   0.19204
   D63       -0.78850  -0.00016  -0.00481  -0.13191  -0.13689  -0.92539
   D64       -2.86103   0.00017  -0.00490  -0.13188  -0.13733  -2.99836
   D65        1.42184  -0.00013  -0.00456  -0.13702  -0.14196   1.27987
   D66       -2.55650  -0.00006  -0.00958  -0.14104  -0.14969  -2.70619
   D67        1.65416   0.00027  -0.00967  -0.14102  -0.15013   1.50403
   D68       -0.34616  -0.00003  -0.00933  -0.14616  -0.15477  -0.50093
   D69        0.23376  -0.00019  -0.00691  -0.03248  -0.03927   0.19448
   D70       -1.83877   0.00015  -0.00700  -0.03246  -0.03971  -1.87848
   D71        2.44409  -0.00015  -0.00666  -0.03760  -0.04435   2.39974
   D72        2.00369  -0.00025  -0.00637  -0.07257  -0.07847   1.92523
   D73       -0.06883   0.00008  -0.00647  -0.07255  -0.07891  -0.14774
   D74       -2.06915  -0.00022  -0.00613  -0.07769  -0.08354  -2.15270
   D75        2.76845  -0.00013   0.00802   0.00413   0.01233   2.78077
   D76        1.61002  -0.00011   0.00996   0.07909   0.09067   1.70068
   D77       -0.14311   0.00017   0.00534   0.03150   0.03661  -0.10650
   D78       -1.75283  -0.00014   0.00797   0.02317   0.03190  -1.72093
   D79       -1.07409  -0.00005   0.00010  -0.00360  -0.00350  -1.07760
   D80       -3.13873   0.00008  -0.00009  -0.00417  -0.00426   3.14020
   D81        0.90784  -0.00009   0.00019  -0.00307  -0.00288   0.90496
   D82        3.08840   0.00001   0.00010  -0.00446  -0.00436   3.08404
   D83        1.02377   0.00014  -0.00009  -0.00503  -0.00512   1.01865
   D84       -1.21285  -0.00003   0.00019  -0.00393  -0.00374  -1.21659
   D85        1.00099   0.00001   0.00020  -0.00365  -0.00345   0.99754
   D86       -1.06364   0.00014   0.00001  -0.00422  -0.00421  -1.06785
   D87        2.98293  -0.00003   0.00029  -0.00312  -0.00283   2.98010
   D88       -3.08553  -0.00007  -0.00069  -0.00093  -0.00162  -3.08715
   D89        1.07540  -0.00005  -0.00036   0.00012  -0.00024   1.07516
   D90       -1.00849  -0.00005  -0.00065  -0.00089  -0.00155  -1.01003
   D91       -1.03512   0.00007  -0.00044  -0.00081  -0.00124  -1.03636
   D92        3.12582   0.00009  -0.00011   0.00025   0.00014   3.12595
   D93        1.04193   0.00009  -0.00040  -0.00077  -0.00117   1.04076
   D94        1.20465   0.00003  -0.00068   0.00052  -0.00016   1.20449
   D95       -0.91761   0.00005  -0.00035   0.00157   0.00122  -0.91639
   D96       -3.00150   0.00005  -0.00064   0.00055  -0.00009  -3.00158
   D97       -0.75075  -0.00004  -0.00148  -0.01515  -0.01690  -0.76765
   D98       -2.91607   0.00009  -0.00112  -0.01332  -0.01411  -2.93018
   D99        1.32314   0.00000  -0.00106  -0.01365  -0.01476   1.30838
   D100      -2.76569  -0.00015  -0.00164  -0.01592  -0.01783  -2.78351
   D101       1.35217  -0.00003  -0.00127  -0.01409  -0.01503   1.33714
   D102      -0.69180  -0.00011  -0.00122  -0.01442  -0.01569  -0.70749
   D103       1.28947  -0.00026  -0.00148  -0.01568  -0.01743   1.27204
   D104      -0.87585  -0.00013  -0.00112  -0.01385  -0.01464  -0.89049
   D105      -2.91982  -0.00022  -0.00106  -0.01419  -0.01530  -2.93512
   D106      -3.09251  -0.00018  -0.00222  -0.00386  -0.00624  -3.09876
   D107       0.00539   0.00002  -0.00044  -0.00251  -0.00279   0.00259
   D108      -2.51963   0.00003   0.00855   0.03193   0.04013  -2.47950
   D109      -0.53652   0.00006   0.00787   0.03397   0.04197  -0.49455
   D110       1.50274  -0.00005   0.00838   0.04004   0.04832   1.55106
   D111      -0.27163   0.00012   0.00729   0.02946   0.03648  -0.23515
   D112       1.71148   0.00015   0.00661   0.03150   0.03832   1.74980
   D113      -2.53244   0.00004   0.00712   0.03757   0.04467  -2.48777
   D114       1.67809   0.00001   0.00828   0.03039   0.03822   1.71631
   D115      -2.62198   0.00004   0.00761   0.03243   0.04006  -2.58192
   D116      -0.58272  -0.00007   0.00812   0.03850   0.04641  -0.53631
   D117      -0.79210  -0.00043  -0.00196  -0.00430  -0.00622  -0.79833
   D118       2.39317  -0.00063  -0.00369  -0.00562  -0.00967   2.38350
   D119      -3.01135   0.00021  -0.00140  -0.00136  -0.00305  -3.01440
   D120       0.17392   0.00001  -0.00313  -0.00268  -0.00650   0.16743
   D121       1.28940  -0.00008  -0.00222  -0.00316  -0.00529   1.28410
   D122      -1.80852  -0.00027  -0.00395  -0.00449  -0.00873  -1.81725
   D123      -3.07624  -0.00038  -0.00443  -0.02608  -0.03052  -3.10675
   D124       0.01884  -0.00017  -0.00259  -0.02457  -0.02676  -0.00792
         Item               Value     Threshold  Converged?
 Maximum Force            0.000817     0.000450     NO 
 RMS     Force            0.000177     0.000300     YES
 Maximum Displacement     0.358393     0.001800     NO 
 RMS     Displacement     0.079320     0.001200     NO 
 Predicted change in Energy=-3.156660D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 02:41:26 2021, MaxMem=  4294967296 cpu:       158.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.932399   -1.009424    0.269048
      2          6           0       -4.171906   -0.761455   -0.618019
      3          6           0       -5.485326   -0.939009    0.135526
      4          1           0       -5.524337   -1.900784    0.638762
      5          1           0       -6.309825   -0.898590   -0.568937
      6          1           0       -5.637127   -0.160904    0.873978
      7          6           0       -4.113336    0.577975   -1.346446
      8          1           0       -3.183949    0.719725   -1.891053
      9          1           0       -4.225193    1.407704   -0.653443
     10          1           0       -4.924854    0.639055   -2.063470
     11          6           0       -2.572667    0.126730    1.197681
     12          8           0       -1.446054    0.581357    1.271825
     13          7           0       -1.728500   -1.333320   -0.521305
     14          1           0       -1.615591   -2.333130   -0.568734
     15          1           0       -1.836886   -1.015269   -1.473671
     16         29           0       -0.069154   -0.329841    0.111967
     17          1           0        3.804202   -2.240039   -1.318289
     18          1           0        5.091303   -2.637626    0.753819
     19          1           0        5.513868   -0.931068    0.824320
     20          6           0        5.230800   -1.738711    0.160537
     21          6           0        3.978207   -1.405947   -0.643025
     22          1           0        4.396165    0.712990   -0.850685
     23          6           0        4.164412   -0.142301   -1.478857
     24          1           0        3.288645    0.105813   -2.072511
     25          8           0        3.573312    0.263810    1.724052
     26          6           0        2.701196   -1.359634    0.219388
     27          1           0        6.055504   -1.915919   -0.522243
     28          7           0        1.467994   -1.520198   -0.569393
     29          6           0        2.525714   -0.122472    1.066257
     30          8           0        1.456253    0.450544    1.159444
     31          1           0        3.370127    1.031772    2.265854
     32          1           0        4.990382   -0.277195   -2.168932
     33         17           0       -0.025277    1.161392   -1.863013
     34          1           0       -4.119559   -1.555330   -1.359851
     35          1           0       -3.139892   -1.853063    0.920665
     36          8           0       -3.542921    0.564362    1.938449
     37          1           0       -3.236429    1.266921    2.518873
     38          1           0        2.738000   -2.177766    0.934348
     39          1           0        1.600745   -1.180088   -1.511423
     40          1           0        1.241100   -2.499276   -0.647222
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544265   0.000000
     3  C    2.557385   1.524607   0.000000
     4  H    2.765746   2.169479   1.086176   0.000000
     5  H    3.481596   2.142875   1.085220   1.754970   0.000000
     6  H    2.898531   2.175682   1.083422   1.759327   1.754625
     7  C    2.554265   1.525813   2.525834   3.475085   2.758501
     8  H    2.778357   2.188736   3.486367   4.329485   3.760058
     9  H    2.892199   2.170102   2.778033   3.782018   3.109956
    10  H    3.482528   2.148880   2.764055   3.756624   2.552671
    11  C    1.510831   2.577442   3.278346   3.624301   4.258941
    12  O    2.396949   3.578396   4.463003   4.816033   5.406932
    13  N    1.476123   2.511298   3.834142   4.009507   4.602151
    14  H    2.046476   3.001223   4.173057   4.113790   4.908538
    15  H    2.058459   2.499776   3.988289   4.340945   4.565013
    16  Cu   2.946978   4.189480   5.450372   5.701263   6.303418
    17  H    7.029641   8.142168   9.492186   9.537651  10.230081
    18  H    8.201575   9.550340  10.729988  10.641803  11.608602
    19  H    8.464863   9.794046  11.020743  11.082272  11.905543
    20  C    8.196429   9.485360  10.745953  10.766983  11.594135
    21  C    6.981804   8.175594   9.506978   9.601364  10.300802
    22  H    7.611068   8.697123  10.067053  10.366610  10.830272
    23  C    7.360150   8.403487   9.816232  10.072161  10.540853
    24  H    6.740032   7.650328   9.107669   9.436423   9.767302
    25  O    6.786932   8.156278   9.275188   9.414379  10.212021
    26  C    5.644689   6.949720   8.197750   8.253976   9.057181
    27  H    9.068092  10.292807  11.600766  11.637907  12.407196
    28  N    4.508585   5.690917   7.013084   7.106137   7.802620
    29  C    5.586880   6.935647   8.106155   8.255208   9.019034
    30  O    4.710050   6.025320   7.152956   7.384340   8.069661
    31  H    6.919216   8.271314   9.318869   9.505724  10.269557
    32  H    8.321681   9.305233  10.746580  11.003568  11.429821
    33  Cl   4.208264   4.737286   6.182068   6.773142   6.738969
    34  H    2.088223   1.087793   2.116914   2.467224   2.419529
    35  H    1.085995   2.150398   2.636854   2.401526   3.630208
    36  O    2.374119   2.947702   3.046899   3.419377   4.010359
    37  H    3.214948   3.850911   3.950191   4.336322   4.865159
    38  H    5.827613   7.222367   8.354383   8.272261   9.260632
    39  H    4.873253   5.856357   7.278939   7.477265   7.971489
    40  H    4.525185   5.685201   6.949239   6.912531   7.719119
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.792520   0.000000
     8  H    3.799866   1.086485   0.000000
     9  H    2.605207   1.086838   1.757607   0.000000
    10  H    3.126639   1.084627   1.751280   1.751720   0.000000
    11  C    3.094905   3.008300   3.203995   2.792561   4.053439
    12  O    4.274848   3.737612   3.611539   3.480391   4.819706
    13  N    4.312626   3.165651   2.865229   3.710007   4.060199
    14  H    4.792989   3.913834   3.678070   4.561912   4.692477
    15  H    4.547883   2.781517   2.235843   3.499656   3.552492
    16  Cu   5.622413   4.393917   3.849107   4.569199   5.408244
    17  H    9.912999   8.404130   7.610685   8.844165   9.221762
    18  H   11.011258   9.973794   9.313804  10.253886  10.908581
    19  H   11.177671   9.983612   9.260151  10.124375  10.944018
    20  C   11.005013   9.744276   9.003385   9.998915  10.664768
    21  C    9.813567   8.360850   7.574466   8.672515   9.244684
    22  H   10.217881   8.524999   7.651179   8.651552   9.399877
    23  C   10.079998   8.310081   7.410223   8.571424   9.141501
    24  H    9.403315   7.452478   6.504175   7.756703   8.230795
    25  O    9.259331   8.283189   7.677071   8.232719   9.311549
    26  C    8.449443   7.255619   6.588826   7.509652   8.207487
    27  H   11.905761  10.502577   9.705038  10.805389  11.378556
    28  N    7.376568   6.013101   5.329598   6.402504   6.911089
    29  C    8.165196   7.098503   6.485001   7.132571   8.117024
    30  O    7.125405   6.108686   5.559628   6.039995   7.151310
    31  H    9.191867   8.322070   7.767442   8.145705   9.365040
    32  H   11.055170   9.180713   8.239585   9.490123   9.958039
    33  Cl   6.382198   4.161663   3.189524   4.377559   4.931416
    34  H    3.039315   2.133356   2.516628   3.047908   2.441087
    35  H    3.016914   3.463716   3.811422   3.779986   4.278061
    36  O    2.458620   3.334081   3.849426   2.809737   4.234463
    37  H    3.241560   4.022972   4.444054   3.325817   4.923704
    38  H    8.614763   7.728967   7.172714   7.991416   8.697167
    39  H    7.688671   5.980696   5.162045   6.432290   6.796872
    40  H    7.422401   6.215172   5.611608   6.718995   7.062143
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.217144   0.000000
    13  N    2.408169   2.638385   0.000000
    14  H    3.176024   3.451178   1.007283   0.000000
    15  H    2.996942   3.199955   1.009904   1.613890   0.000000
    16  Cu   2.766733   2.017772   2.039959   2.620685   2.471626
    17  H    7.252321   6.498781   5.662872   5.472171   5.774606
    18  H    8.159357   7.305286   7.059523   6.842827   7.456108
    19  H    8.163969   7.136400   7.377291   7.398349   7.702041
    20  C    8.090095   7.155282   7.004364   6.910733   7.290143
    21  C    6.975045   6.085938   5.708467   5.670605   5.887097
    22  H    7.287257   6.217226   6.465864   6.745335   6.498146
    23  C    7.254272   6.290251   6.087844   6.247919   6.064460
    24  H    6.711897   5.816192   5.445097   5.679904   5.280767
    25  O    6.170001   5.049692   5.975087   6.239045   6.413402
    26  C    5.565965   4.698378   4.491273   4.494828   4.855844
    27  H    9.031937   8.107308   7.805777   7.682573   8.000388
    28  N    4.707639   4.037115   3.202314   3.188943   3.463366
    29  C    5.106159   4.038883   4.699452   4.970977   5.126461
    30  O    4.042092   2.907426   4.018674   4.491287   4.463929
    31  H    6.105480   4.938276   6.273588   6.649423   6.729592
    32  H    8.288362   7.348716   6.998104   7.101154   6.902154
    33  Cl   4.114312   3.490309   3.305259   4.051659   2.858560
    34  H    3.429748   4.317265   2.543542   2.738740   2.348450
    35  H    2.077995   2.986436   2.083611   2.184552   2.851766
    36  O    1.296785   2.200347   3.597737   4.289060   4.128966
    37  H    1.867127   2.287044   4.275253   5.012066   4.807029
    38  H    5.795104   5.023242   4.773012   4.608378   5.299013
    39  H    5.144354   4.486885   3.476735   3.544430   3.441786
    40  H    4.984415   4.515953   3.192778   2.862594   3.515578
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.549437   0.000000
    18  H    5.689302   2.471505   0.000000
    19  H    5.660306   3.037621   1.759509   0.000000
    20  C    5.484231   2.115050   1.086043   1.083062   0.000000
    21  C    4.255485   1.087184   2.169605   2.176435   1.524937
    22  H    4.685431   3.047860   3.779454   2.599583   2.780292
    23  C    4.526475   2.134488   3.474279   2.783489   2.524544
    24  H    4.029460   2.517473   4.331763   3.797153   3.487225
    25  O    4.027257   3.946949   3.415256   2.450104   3.033469
    26  C    2.957508   2.087148   2.762515   2.908734   2.558526
    27  H    6.358404   2.409793   1.754674   1.754006   1.085233
    28  N    2.060104   2.556733   4.015955   4.319561   3.839173
    29  C    2.772546   3.435794   3.606364   3.105064   3.278726
    30  O    2.008252   4.346409   4.786952   4.299466   4.476367
    31  H    4.280406   4.872295   4.325873   3.244440   3.945889
    32  H    5.550151   2.446094   3.758230   3.108239   2.760481
    33  Cl   2.475125   5.150861   6.889103   6.502483   6.334959
    34  H    4.480385   7.953398   9.512041   9.897637   9.474936
    35  H    3.521879   7.306374   8.270183   8.703271   8.405911
    36  O    4.025257   8.511829   9.284713   9.246784   9.243554
    37  H    4.286546   8.751747   9.365469   9.179889   9.289216
    38  H    3.459949   2.492998   2.404599   3.044964   2.646810
    39  H    2.479290   2.452758   4.409051   4.564016   4.035444
    40  H    2.645672   2.662148   4.099526   4.783436   4.141092
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169724   0.000000
    23  C    1.526463   1.086200   0.000000
    24  H    2.191881   1.757305   1.086717   0.000000
    25  O    2.924907   2.740095   3.282218   3.810497   0.000000
    26  C    1.541642   2.883356   2.550870   2.783061   2.379111
    27  H    2.142387   3.126091   2.763524   3.761149   3.994789
    28  N    2.513890   3.693296   3.161708   2.866713   3.588167
    29  C    2.584316   2.805575   3.027099   3.238216   1.295905
    30  O    3.613269   3.571075   3.827039   3.731224   2.198998
    31  H    3.843672   3.296543   4.004023   4.436829   0.961561
    32  H    2.151040   1.752522   1.084724   1.746970   4.178049
    33  Cl   4.909938   4.557962   4.404621   3.484281   5.159703
    34  H    8.130804   8.827348   8.404462   7.625533   8.485281
    35  H    7.301532   8.155639   7.876374   7.356791   7.084750
    36  O    8.192283   8.416082   8.460516   7.935260   7.125803
    37  H    8.318221   8.361653   8.528787   8.062603   6.928965
    38  H    2.149866   3.780518   3.464293   3.815644   2.698642
    39  H    2.541152   3.440159   2.765945   2.194850   4.055140
    40  H    2.947396   4.507159   3.846128   3.606990   4.323979
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480065   0.000000
    28  N    1.472666   4.604787   0.000000
    29  C    1.509486   4.266053   2.397449   0.000000
    30  O    2.389630   5.438873   2.621611   1.216873   0.000000
    31  H    3.217812   4.865555   4.262545   1.866640   2.285800
    32  H    3.480822   2.555677   4.063348   4.070009   4.908947
    33  Cl   4.257420   6.945748   3.330802   4.091026   3.440274
    34  H    7.003927  10.215846   5.643297   7.217945   6.438948
    35  H    5.903691   9.308128   4.854244   5.925811   5.146665
    36  O    6.756177  10.214527   5.978623   6.169343   5.060784
    37  H    6.887802  10.281969   6.279890   6.102688   4.953361
    38  H    1.087135   3.632638   2.075222   2.070434   2.932841
    39  H    2.058868   4.622208   1.010305   2.935738   3.132630
    40  H    2.044916   4.851228   1.008033   3.199288   3.465800
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.899587   0.000000
    33  Cl   5.347253   5.226850   0.000000
    34  H    8.714024   9.234677   4.939321   0.000000
    35  H    7.246526   8.839136   5.151371   2.499829   0.000000
    36  O    6.936562   9.507684   5.213576   3.962877   2.653726
    37  H    6.615579   9.593760   5.433558   4.877450   3.506835
    38  H    3.531802   4.279690   5.158576   7.257884   5.886869
    39  H    4.721320   3.568918   2.872298   5.734601   5.370436
    40  H    5.048472   4.616315   4.059846   5.489584   4.697760
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961466   0.000000
    38  H    6.926576   7.076043   0.000000
    39  H    6.434440   6.754953   2.875849   0.000000
    40  H    6.241669   6.652568   2.201237   1.617542   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.14D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.823057    0.249164    0.903780
      2          6           0       -4.067455   -0.651455    0.745314
      3          6           0       -5.373042    0.088741    1.013605
      4          1           0       -5.349574    0.593964    1.974843
      5          1           0       -6.190811   -0.624416    1.032616
      6          1           0       -5.587094    0.823600    0.246815
      7          6           0       -4.095615   -1.382603   -0.593618
      8          1           0       -3.172785   -1.917803   -0.799514
      9          1           0       -4.272977   -0.692902   -1.414637
     10          1           0       -4.901757   -2.108236   -0.596109
     11          6           0       -2.554107    1.178647   -0.256539
     12          8           0       -1.463156    1.263437   -0.789526
     13          7           0       -1.591011   -0.527721    1.143473
     14          1           0       -1.407481   -0.571444    2.132929
     15          1           0       -1.711401   -1.481968    0.835540
     16         29           0       -0.013267    0.120360    0.024479
     17          1           0        3.999958   -1.264440    1.659632
     18          1           0        5.289777    0.822027    1.961886
     19          1           0        5.590350    0.892648    0.229679
     20          6           0        5.371923    0.227975    1.056434
     21          6           0        4.107614   -0.589496    0.814157
     22          1           0        4.377507   -0.798108   -1.328585
     23          6           0        4.213243   -1.426515   -0.457980
     24          1           0        3.328533   -2.029929   -0.642733
     25          8           0        3.561024    1.768996   -0.827135
     26          6           0        2.821423    0.259379    0.856378
     27          1           0        6.214265   -0.445684    1.176323
     28          7           0        1.611038   -0.541865    1.104812
     29          6           0        2.550274    1.101243   -0.366852
     30          8           0        1.442187    1.181782   -0.863277
     31          1           0        3.298521    2.306704   -1.579838
     32          1           0        5.053945   -2.107560   -0.380376
     33         17           0       -0.053531   -1.857804   -1.462629
     34          1           0       -3.951458   -1.390695    1.534847
     35          1           0       -2.977538    0.900697    1.758780
     36          8           0       -3.560583    1.908109   -0.626056
     37          1           0       -3.310508    2.489938   -1.349489
     38          1           0        2.908149    0.976745    1.668614
     39          1           0        1.729508   -1.483307    0.757870
     40          1           0        1.454490   -0.619597    2.097577
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7460581      0.1658784      0.1575516
 Leave Link  202 at Fri Jul 30 02:41:26 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2157.7872728951 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2741
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.90D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    364.255 Ang**2
 GePol: Cavity volume                                =    399.939 Ang**3
 Leave Link  301 at Fri Jul 30 02:41:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.06D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 02:41:27 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 02:41:27 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999817   -0.019112    0.000304    0.000195 Ang=  -2.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75504511062    
 Leave Link  401 at Fri Jul 30 02:41:33 2021, MaxMem=  4294967296 cpu:        94.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22539243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2728.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.72D-15 for   2712    167.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2728.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.58D-12 for   2389   2383.
 E= -2905.07794364023    
 DIIS: error= 2.94D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.07794364023     IErMin= 1 ErrMin= 2.94D-03
 ErrMax= 2.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-02 BMatP= 6.24D-02
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.455 Goal=   None    Shift=    0.000
 GapD=    0.454 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.62D-03 MaxDP=2.42D-01              OVMax= 1.89D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.59D-03    CP:  9.85D-01
 E= -2905.09991957447     Delta-E=       -0.021975934237 Rises=F Damp=F
 DIIS: error= 7.35D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09991957447     IErMin= 2 ErrMin= 7.35D-04
 ErrMax= 7.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 6.24D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.35D-03
 Coeff-Com: -0.957D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.950D-01 0.109D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.58D-04 MaxDP=2.42D-02 DE=-2.20D-02 OVMax= 5.64D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  9.84D-01  1.07D+00
 E= -2905.10061827267     Delta-E=       -0.000698698198 Rises=F Damp=F
 DIIS: error= 5.47D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10061827267     IErMin= 3 ErrMin= 5.47D-04
 ErrMax= 5.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 2.00D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
 Coeff-Com: -0.654D-01 0.521D+00 0.545D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.650D-01 0.518D+00 0.547D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.48D-05 MaxDP=1.19D-02 DE=-6.99D-04 OVMax= 2.35D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.31D-05    CP:  9.84D-01  1.08D+00  9.34D-01
 E= -2905.10084547855     Delta-E=       -0.000227205878 Rises=F Damp=F
 DIIS: error= 2.17D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10084547855     IErMin= 4 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.22D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
 Coeff-Com: -0.291D-02-0.254D-01 0.137D+00 0.891D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.291D-02-0.254D-01 0.137D+00 0.892D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=6.27D-03 DE=-2.27D-04 OVMax= 1.96D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  9.84D-01  1.08D+00  1.02D+00  1.13D+00
 E= -2905.10087402050     Delta-E=       -0.000028541953 Rises=F Damp=F
 DIIS: error= 1.96D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10087402050     IErMin= 5 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 6.30D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com:  0.365D-02-0.540D-01 0.234D-01 0.443D+00 0.584D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.364D-02-0.539D-01 0.234D-01 0.442D+00 0.585D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.88D-06 MaxDP=1.33D-03 DE=-2.85D-05 OVMax= 1.27D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.81D-06    CP:  9.84D-01  1.08D+00  1.04D+00  1.19D+00  1.06D+00
 E= -2905.10088617967     Delta-E=       -0.000012159176 Rises=F Damp=F
 DIIS: error= 1.85D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10088617967     IErMin= 6 ErrMin= 1.85D-04
 ErrMax= 1.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-06 BMatP= 2.25D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
 Coeff-Com:  0.938D-03-0.321D-04-0.287D-01-0.149D+00 0.680D-01 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.936D-03-0.321D-04-0.286D-01-0.149D+00 0.678D-01 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=2.06D-03 DE=-1.22D-05 OVMax= 2.18D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.95D-06    CP:  9.84D-01  1.07D+00  1.06D+00  1.27D+00  1.32D+00
                    CP:  1.63D+00
 E= -2905.10090183979     Delta-E=       -0.000015660115 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10090183979     IErMin= 7 ErrMin= 1.65D-04
 ErrMax= 1.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 8.37D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
 Coeff-Com: -0.220D-02 0.372D-01-0.237D-01-0.335D+00-0.358D+00 0.267D+00
 Coeff-Com:  0.141D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.220D-02 0.371D-01-0.237D-01-0.334D+00-0.357D+00 0.267D+00
 Coeff:      0.141D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=3.20D-03 DE=-1.57D-05 OVMax= 3.75D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.87D-06    CP:  9.84D-01  1.07D+00  1.07D+00  1.38D+00  1.77D+00
                    CP:  2.73D+00  2.24D+00
 E= -2905.10092359641     Delta-E=       -0.000021756618 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10092359641     IErMin= 8 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 6.43D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.259D-02 0.268D-01 0.140D-01-0.662D-01-0.286D+00-0.103D+01
 Coeff-Com:  0.924D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.258D-02 0.267D-01 0.140D-01-0.661D-01-0.286D+00-0.103D+01
 Coeff:      0.923D+00 0.142D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-05 MaxDP=3.41D-03 DE=-2.18D-05 OVMax= 5.86D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  9.84D-01  1.07D+00  1.09D+00  1.51D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  2.34D+00
 E= -2905.10094820102     Delta-E=       -0.000024604617 Rises=F Damp=F
 DIIS: error= 8.37D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10094820102     IErMin= 9 ErrMin= 8.37D-05
 ErrMax= 8.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 4.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-03-0.113D-01 0.325D-01 0.246D+00 0.892D-01-0.116D+01
 Coeff-Com: -0.474D+00 0.120D+01 0.108D+01
 Coeff:     -0.194D-03-0.113D-01 0.325D-01 0.246D+00 0.892D-01-0.116D+01
 Coeff:     -0.474D+00 0.120D+01 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.72D-05 MaxDP=3.92D-03 DE=-2.46D-05 OVMax= 6.55D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.02D-06    CP:  9.84D-01  1.07D+00  1.10D+00  1.66D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10096261997     Delta-E=       -0.000014418945 Rises=F Damp=F
 DIIS: error= 3.69D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10096261997     IErMin=10 ErrMin= 3.69D-05
 ErrMax= 3.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 2.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.878D-03-0.147D-01 0.673D-02 0.116D+00 0.141D+00-0.759D-01
 Coeff-Com: -0.511D+00-0.492D-01 0.408D+00 0.978D+00
 Coeff:      0.878D-03-0.147D-01 0.673D-02 0.116D+00 0.141D+00-0.759D-01
 Coeff:     -0.511D+00-0.492D-01 0.408D+00 0.978D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.18D-05 MaxDP=1.78D-03 DE=-1.44D-05 OVMax= 2.70D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  9.84D-01  1.07D+00  1.11D+00  1.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.97D+00  1.52D+00
 E= -2905.10096485378     Delta-E=       -0.000002233812 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10096485378     IErMin=11 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 5.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03-0.680D-03-0.296D-02-0.128D-01 0.764D-02 0.124D+00
 Coeff-Com: -0.211D-01-0.120D+00-0.111D+00 0.149D+00 0.989D+00
 Coeff:      0.145D-03-0.680D-03-0.296D-02-0.128D-01 0.764D-02 0.124D+00
 Coeff:     -0.211D-01-0.120D+00-0.111D+00 0.149D+00 0.989D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=5.40D-04 DE=-2.23D-06 OVMax= 5.61D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.84D-01  1.07D+00  1.11D+00  1.73D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.30D+00
 E= -2905.10096519496     Delta-E=       -0.000000341174 Rises=F Damp=F
 DIIS: error= 2.79D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10096519496     IErMin=12 ErrMin= 2.79D-05
 ErrMax= 2.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-03 0.496D-02-0.305D-02-0.419D-01-0.460D-01 0.529D-01
 Coeff-Com:  0.164D+00-0.158D-02-0.180D+00-0.291D+00 0.339D+00 0.100D+01
 Coeff:     -0.276D-03 0.496D-02-0.305D-02-0.419D-01-0.460D-01 0.529D-01
 Coeff:      0.164D+00-0.158D-02-0.180D+00-0.291D+00 0.339D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=3.11D-04 DE=-3.41D-07 OVMax= 3.63D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.84D-07    CP:  9.84D-01  1.07D+00  1.11D+00  1.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.50D+00  1.69D+00
 E= -2905.10096544489     Delta-E=       -0.000000249930 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10096544489     IErMin=13 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-04-0.160D-02 0.211D-02 0.225D-01 0.184D-01-0.759D-01
 Coeff-Com: -0.538D-01 0.410D-01 0.135D+00 0.439D-01-0.664D+00-0.430D+00
 Coeff-Com:  0.196D+01
 Coeff:      0.399D-04-0.160D-02 0.211D-02 0.225D-01 0.184D-01-0.759D-01
 Coeff:     -0.538D-01 0.410D-01 0.135D+00 0.439D-01-0.664D+00-0.430D+00
 Coeff:      0.196D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=3.24D-04 DE=-2.50D-07 OVMax= 6.07D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.07D-07    CP:  9.84D-01  1.07D+00  1.11D+00  1.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.71D+00  2.47D+00  2.53D+00
 E= -2905.10096576472     Delta-E=       -0.000000319830 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10096576472     IErMin=14 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 7.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-03-0.418D-02 0.244D-02 0.356D-01 0.422D-01-0.515D-01
 Coeff-Com: -0.128D+00-0.950D-02 0.177D+00 0.254D+00-0.545D+00-0.129D+01
 Coeff-Com:  0.536D+00 0.198D+01
 Coeff:      0.226D-03-0.418D-02 0.244D-02 0.356D-01 0.422D-01-0.515D-01
 Coeff:     -0.128D+00-0.950D-02 0.177D+00 0.254D+00-0.545D+00-0.129D+01
 Coeff:      0.536D+00 0.198D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.87D-06 MaxDP=5.07D-04 DE=-3.20D-07 OVMax= 1.18D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.07D-06    CP:  9.84D-01  1.07D+00  1.11D+00  1.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10096610389     Delta-E=       -0.000000339178 Rises=F Damp=F
 DIIS: error= 6.59D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10096610389     IErMin=15 ErrMin= 6.59D-06
 ErrMax= 6.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.186D-03-0.299D-03-0.158D-02 0.217D-02 0.182D-01
 Coeff-Com: -0.157D-02-0.204D-01-0.106D-01 0.414D-01 0.474D-01-0.322D+00
 Coeff-Com: -0.517D+00 0.826D+00 0.938D+00
 Coeff:      0.246D-04-0.186D-03-0.299D-03-0.158D-02 0.217D-02 0.182D-01
 Coeff:     -0.157D-02-0.204D-01-0.106D-01 0.414D-01 0.474D-01-0.322D+00
 Coeff:     -0.517D+00 0.826D+00 0.938D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.54D-04 DE=-3.39D-07 OVMax= 4.89D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.68D-07    CP:  9.84D-01  1.07D+00  1.11D+00  1.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
 E= -2905.10096614894     Delta-E=       -0.000000045048 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10096614894     IErMin=16 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.271D-04 0.610D-03-0.513D-03-0.622D-02-0.605D-02 0.155D-01
 Coeff-Com:  0.185D-01-0.453D-02-0.352D-01-0.244D-01 0.127D+00 0.114D+00
 Coeff-Com: -0.316D+00-0.717D-01 0.402D+00 0.786D+00
 Coeff:     -0.271D-04 0.610D-03-0.513D-03-0.622D-02-0.605D-02 0.155D-01
 Coeff:      0.185D-01-0.453D-02-0.352D-01-0.244D-01 0.127D+00 0.114D+00
 Coeff:     -0.316D+00-0.717D-01 0.402D+00 0.786D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.10D-07 MaxDP=7.68D-05 DE=-4.50D-08 OVMax= 1.14D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.84D-01  1.07D+00  1.11D+00  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.16D+00
 E= -2905.10096615190     Delta-E=       -0.000000002954 Rises=F Damp=F
 DIIS: error= 5.05D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10096615190     IErMin=17 ErrMin= 5.05D-07
 ErrMax= 5.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-04 0.250D-03-0.187D-03-0.221D-02-0.250D-02 0.402D-02
 Coeff-Com:  0.704D-02-0.338D-03-0.124D-01-0.143D-01 0.586D-01 0.108D+00
 Coeff-Com: -0.676D-01-0.183D+00 0.248D-01 0.366D+00 0.713D+00
 Coeff:     -0.125D-04 0.250D-03-0.187D-03-0.221D-02-0.250D-02 0.402D-02
 Coeff:      0.704D-02-0.338D-03-0.124D-01-0.143D-01 0.586D-01 0.108D+00
 Coeff:     -0.676D-01-0.183D+00 0.248D-01 0.366D+00 0.713D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.87D-08 MaxDP=1.24D-05 DE=-2.95D-09 OVMax= 2.30D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.04D-08    CP:  9.84D-01  1.07D+00  1.11D+00  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.19D+00  1.08D+00
 E= -2905.10096615224     Delta-E=       -0.000000000348 Rises=F Damp=F
 DIIS: error= 2.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10096615224     IErMin=18 ErrMin= 2.05D-07
 ErrMax= 2.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-11 BMatP= 5.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-05-0.968D-04 0.599D-04 0.868D-03 0.109D-02-0.208D-02
 Coeff-Com: -0.200D-02-0.154D-02 0.637D-02 0.295D-02-0.134D-01-0.133D-01
 Coeff-Com:  0.434D-01 0.206D-02-0.642D-01-0.122D+00 0.294D-01 0.113D+01
 Coeff:      0.478D-05-0.968D-04 0.599D-04 0.868D-03 0.109D-02-0.208D-02
 Coeff:     -0.200D-02-0.154D-02 0.637D-02 0.295D-02-0.134D-01-0.133D-01
 Coeff:      0.434D-01 0.206D-02-0.642D-01-0.122D+00 0.294D-01 0.113D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.20D-08 MaxDP=8.80D-06 DE=-3.48D-10 OVMax= 5.61D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  9.84D-01  1.07D+00  1.11D+00  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.24D+00  1.13D+00  1.25D+00
 E= -2905.10096615223     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10096615224     IErMin=19 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 6.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.573D-06-0.173D-04 0.223D-04 0.198D-03 0.173D-03-0.718D-03
 Coeff-Com: -0.243D-03 0.325D-03 0.138D-02 0.656D-03-0.101D-01-0.154D-01
 Coeff-Com:  0.149D-01 0.270D-01-0.102D-01-0.648D-01-0.110D+00 0.100D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.573D-06-0.173D-04 0.223D-04 0.198D-03 0.173D-03-0.718D-03
 Coeff:     -0.243D-03 0.325D-03 0.138D-02 0.656D-03-0.101D-01-0.154D-01
 Coeff:      0.149D-01 0.270D-01-0.102D-01-0.648D-01-0.110D+00 0.100D+00
 Coeff:      0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.28D-08 MaxDP=3.80D-06 DE= 1.18D-11 OVMax= 3.47D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.94D-08    CP:  9.84D-01  1.07D+00  1.11D+00  1.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.24D+00  1.15D+00  1.32D+00  1.06D+00
 E= -2905.10096615231     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10096615231     IErMin=20 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-12 BMatP= 1.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.732D-06 0.126D-04-0.341D-05-0.883D-04-0.170D-03 0.210D-03
 Coeff-Com:  0.525D-04 0.748D-03-0.112D-02-0.174D-03 0.297D-03 0.286D-03
 Coeff-Com: -0.494D-02 0.306D-02 0.991D-02 0.159D-01-0.188D-01-0.207D+00
 Coeff-Com:  0.121D+00 0.108D+01
 Coeff:     -0.732D-06 0.126D-04-0.341D-05-0.883D-04-0.170D-03 0.210D-03
 Coeff:      0.525D-04 0.748D-03-0.112D-02-0.174D-03 0.297D-03 0.286D-03
 Coeff:     -0.494D-02 0.306D-02 0.991D-02 0.159D-01-0.188D-01-0.207D+00
 Coeff:      0.121D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=3.04D-06 DE=-7.46D-11 OVMax= 3.04D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10096615234     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10096615234     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 9.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-05-0.735D-05-0.464D-04-0.363D-04 0.322D-03-0.188D-03
 Coeff-Com: -0.119D-03-0.555D-03-0.120D-04 0.643D-02 0.103D-01-0.100D-01
 Coeff-Com: -0.189D-01 0.765D-02 0.461D-01 0.772D-01-0.928D-01-0.772D+00
 Coeff-Com:  0.153D+00 0.159D+01
 Coeff:      0.259D-05-0.735D-05-0.464D-04-0.363D-04 0.322D-03-0.188D-03
 Coeff:     -0.119D-03-0.555D-03-0.120D-04 0.643D-02 0.103D-01-0.100D-01
 Coeff:     -0.189D-01 0.765D-02 0.461D-01 0.772D-01-0.928D-01-0.772D+00
 Coeff:      0.153D+00 0.159D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=5.51D-06 DE=-3.00D-11 OVMax= 5.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00
 E= -2905.10096615233     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10096615234     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 6.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-05-0.382D-04 0.357D-04 0.706D-04 0.405D-03-0.807D-03
 Coeff-Com:  0.396D-03-0.663D-03 0.191D-02 0.295D-02-0.111D-03-0.547D-02
 Coeff-Com: -0.442D-02-0.275D-02 0.212D-01 0.107D+00-0.164D+00-0.670D+00
 Coeff-Com:  0.154D+00 0.156D+01
 Coeff:     -0.522D-05-0.382D-04 0.357D-04 0.706D-04 0.405D-03-0.807D-03
 Coeff:      0.396D-03-0.663D-03 0.191D-02 0.295D-02-0.111D-03-0.547D-02
 Coeff:     -0.442D-02-0.275D-02 0.212D-01 0.107D+00-0.164D+00-0.670D+00
 Coeff:      0.154D+00 0.156D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=3.43D-06 DE= 8.19D-12 OVMax= 5.79D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.73D+00
 E= -2905.10096615236     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 6.97D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10096615236     IErMin=20 ErrMin= 6.97D-08
 ErrMax= 6.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-05 0.766D-05-0.118D-03 0.143D-03 0.460D-04 0.257D-03
 Coeff-Com: -0.340D-04-0.365D-02-0.550D-02 0.616D-02 0.101D-01-0.604D-02
 Coeff-Com: -0.275D-01-0.401D-01 0.890D-01 0.440D+00-0.275D+00-0.996D+00
 Coeff-Com:  0.338D+00 0.147D+01
 Coeff:     -0.243D-05 0.766D-05-0.118D-03 0.143D-03 0.460D-04 0.257D-03
 Coeff:     -0.340D-04-0.365D-02-0.550D-02 0.616D-02 0.101D-01-0.604D-02
 Coeff:     -0.275D-01-0.401D-01 0.890D-01 0.440D+00-0.275D+00-0.996D+00
 Coeff:      0.338D+00 0.147D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.12D-06 DE=-3.27D-11 OVMax= 5.47D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.52D-09    CP:  1.00D+00  2.08D+00  2.34D+00
 E= -2905.10096615243     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10096615243     IErMin=20 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.456D-04-0.148D-03 0.258D-03-0.221D-03 0.316D-03
 Coeff-Com: -0.631D-03-0.138D-02-0.249D-03 0.283D-02 0.164D-02-0.611D-03
 Coeff-Com: -0.999D-02-0.313D-01 0.905D-01 0.198D+00-0.137D+00-0.482D+00
 Coeff-Com:  0.132D+00 0.124D+01
 Coeff:     -0.144D-04 0.456D-04-0.148D-03 0.258D-03-0.221D-03 0.316D-03
 Coeff:     -0.631D-03-0.138D-02-0.249D-03 0.283D-02 0.164D-02-0.611D-03
 Coeff:     -0.999D-02-0.313D-01 0.905D-01 0.198D+00-0.137D+00-0.482D+00
 Coeff:      0.132D+00 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.34D-09 MaxDP=7.56D-07 DE=-7.19D-11 OVMax= 2.24D-06

 Error on total polarization charges =  0.01626
 SCF Done:  E(UBHandHLYP) =  -2905.10096615     A.U. after   24 cycles
            NFock= 24  Conv=0.73D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900703036300D+03 PE=-1.119011469881D+04 EE= 3.226523423466D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Fri Jul 30 02:52:55 2021, MaxMem=  4294967296 cpu:     10875.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.89317968D+02


 **** Warning!!: The largest beta MO coefficient is  0.86941739D+02

 Leave Link  801 at Fri Jul 30 02:52:56 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 02:52:57 2021, MaxMem=  4294967296 cpu:        27.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 02:52:58 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 03:07:05 2021, MaxMem=  4294967296 cpu:     13552.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.04D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 6.46D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-01 8.43D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-03 4.06D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-05 4.86D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.36D-07 6.46D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-09 7.12D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.70D-11 4.36D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.32D-13 3.65D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.22D-15 3.80D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.94D-16 1.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   868 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 04:25:11 2021, MaxMem=  4294967296 cpu:     74921.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Fri Jul 30 04:25:29 2021, MaxMem=  4294967296 cpu:       289.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 04:25:29 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 04:35:08 2021, MaxMem=  4294967296 cpu:      9260.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 7.48472008D-02 2.83810570D+00 4.26948304D+00
 Polarizability= 2.48853332D+02 5.24891444D-02 2.02703010D+02
                -4.54714437D-01-1.95906614D+00 1.99515469D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000109757   -0.000092451    0.000204933
      2        6          -0.000106541   -0.000079428    0.000030969
      3        6           0.000044746   -0.000029632   -0.000015583
      4        1           0.000014447    0.000110364   -0.000033387
      5        1           0.000005246    0.000045821    0.000006391
      6        1           0.000002713    0.000063665   -0.000050074
      7        6           0.000025859   -0.000077931    0.000032303
      8        1          -0.000019740   -0.000050482    0.000014169
      9        1          -0.000038568   -0.000026279    0.000038374
     10        1           0.000038210    0.000043384   -0.000030548
     11        6          -0.000040336    0.000222692    0.000047085
     12        8          -0.000456335   -0.001066522    0.000045490
     13        7          -0.000523753   -0.000559364    0.000426718
     14        1          -0.000061111   -0.000465945    0.000459821
     15        1          -0.000063622    0.000303196    0.000050803
     16       29           0.001586025    0.000918205   -0.002131300
     17        1          -0.000199583   -0.000135760   -0.000425314
     18        1           0.000011778   -0.000001416    0.000042727
     19        1          -0.000065480    0.000108386    0.000126012
     20        6          -0.000093146   -0.000121786   -0.000148122
     21        6           0.000140733    0.000794235   -0.000528959
     22        1           0.000187303    0.000091310   -0.000027944
     23        6           0.000200880   -0.000307240   -0.000379384
     24        1          -0.000100026   -0.000314741    0.000273835
     25        8          -0.000103270   -0.000130238    0.000062189
     26        6           0.000493226   -0.000416574    0.000693165
     27        1           0.000019278    0.000014174    0.000016455
     28        7          -0.002030355   -0.000938225   -0.000232050
     29        6          -0.000266454    0.000001816    0.000666004
     30        8          -0.000019892    0.001062472    0.000986364
     31        1          -0.000063515   -0.000000909   -0.000056778
     32        1           0.000099463   -0.000064821    0.000182334
     33       17           0.000201428    0.000618815   -0.000141436
     34        1          -0.000095944   -0.000014037    0.000026189
     35        1           0.000056866    0.000057893    0.000062382
     36        8           0.000274122   -0.000175106   -0.000230462
     37        1           0.000011748    0.000064303    0.000054278
     38        1           0.000206948    0.000192883    0.000004211
     39        1           0.000428529   -0.000213654    0.000115551
     40        1           0.000407879    0.000568925   -0.000237413
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002131300 RMS     0.000434361
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 04:35:09 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000953649 RMS     0.000242051
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .24205D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.69800.
 Iteration  1 RMS(Cart)=  0.05518674 RMS(Int)=  0.00201520
 Iteration  2 RMS(Cart)=  0.00362299 RMS(Int)=  0.00015381
 Iteration  3 RMS(Cart)=  0.00000556 RMS(Int)=  0.00015379
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015379
 ITry= 1 IFail=0 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91824   0.00011   0.00123   0.00000   0.00123   2.91946
    R2        2.85506  -0.00013  -0.00264   0.00000  -0.00309   2.85197
    R3        2.78947   0.00023   0.00007   0.00000  -0.00007   2.78940
    R4        2.05223  -0.00002  -0.00035   0.00000  -0.00035   2.05188
    R5        2.88109  -0.00013  -0.00036   0.00000  -0.00036   2.88073
    R6        2.88337  -0.00010   0.00021   0.00000   0.00021   2.88358
    R7        2.05563  -0.00001   0.00003   0.00000   0.00003   2.05566
    R8        2.05258  -0.00012  -0.00012   0.00000  -0.00012   2.05246
    R9        2.05077   0.00000   0.00002   0.00000   0.00002   2.05079
   R10        2.04737   0.00001   0.00008   0.00000   0.00008   2.04745
   R11        2.05316  -0.00003  -0.00018   0.00000  -0.00018   2.05298
   R12        2.05383   0.00001   0.00029   0.00000   0.00029   2.05411
   R13        2.04965  -0.00001   0.00000   0.00000   0.00000   2.04965
   R14        2.30007  -0.00032  -0.00118   0.00000  -0.00143   2.29864
   R15        2.45057  -0.00035   0.00019   0.00000   0.00019   2.45076
   R16        3.81304  -0.00027  -0.00323   0.00000  -0.00298   3.81005
   R17        1.90349   0.00043   0.00043   0.00000   0.00043   1.90392
   R18        1.90844   0.00006  -0.00039   0.00000  -0.00039   1.90805
   R19        3.85496   0.00075   0.02087   0.00000   0.02121   3.87617
   R20        3.89303  -0.00023  -0.00899   0.00000  -0.00927   3.88376
   R21        3.79505   0.00077   0.01856   0.00000   0.01833   3.81337
   R22        4.67731   0.00049  -0.02875   0.00000  -0.02875   4.64856
   R23        2.05448   0.00040   0.00012   0.00000   0.00012   2.05460
   R24        2.05232   0.00003   0.00005   0.00000   0.00005   2.05238
   R25        2.04669   0.00014   0.00008   0.00000   0.00008   2.04677
   R26        2.88171  -0.00008   0.00012   0.00000   0.00012   2.88183
   R27        2.05079   0.00000   0.00000   0.00000   0.00000   2.05079
   R28        2.88460  -0.00049  -0.00027   0.00000  -0.00027   2.88432
   R29        2.91328   0.00064  -0.00022   0.00000  -0.00022   2.91306
   R30        2.05262   0.00010  -0.00014   0.00000  -0.00014   2.05248
   R31        2.05360  -0.00014  -0.00005   0.00000  -0.00005   2.05355
   R32        2.04983  -0.00003   0.00000   0.00000   0.00000   2.04983
   R33        2.44891  -0.00017   0.00077   0.00000   0.00077   2.44968
   R34        1.81709  -0.00002  -0.00013   0.00000  -0.00013   1.81696
   R35        2.78294   0.00067   0.00022   0.00000   0.00036   2.78329
   R36        2.85252   0.00059   0.00164   0.00000   0.00205   2.85457
   R37        2.05439  -0.00013   0.00053   0.00000   0.00053   2.05492
   R38        1.90920  -0.00012   0.00033   0.00000   0.00033   1.90953
   R39        1.90491  -0.00062  -0.00014   0.00000  -0.00014   1.90477
   R40        2.29956   0.00015  -0.00008   0.00000   0.00012   2.29968
   R41        1.81691   0.00008  -0.00004   0.00000  -0.00004   1.81686
    A1        2.00803   0.00003  -0.00568   0.00000  -0.00566   2.00237
    A2        1.96308  -0.00006  -0.00126   0.00000  -0.00118   1.96190
    A3        1.89236   0.00009   0.00064   0.00000   0.00060   1.89296
    A4        1.87540  -0.00003  -0.00011   0.00000  -0.00022   1.87518
    A5        1.83473  -0.00012   0.00346   0.00000   0.00351   1.83823
    A6        1.88245   0.00010   0.00382   0.00000   0.00382   1.88628
    A7        1.97018   0.00022   0.00053   0.00000   0.00053   1.97071
    A8        1.96533  -0.00017  -0.00113   0.00000  -0.00113   1.96420
    A9        1.80896   0.00002   0.00050   0.00000   0.00050   1.80947
   A10        1.95116  -0.00010  -0.00073   0.00000  -0.00073   1.95043
   A11        1.86871  -0.00001   0.00015   0.00000   0.00015   1.86886
   A12        1.88940   0.00006   0.00089   0.00000   0.00089   1.89029
   A13        1.94234   0.00003   0.00040   0.00000   0.00040   1.94275
   A14        1.90639  -0.00001  -0.00045   0.00000  -0.00045   1.90595
   A15        1.95406  -0.00007  -0.00009   0.00000  -0.00009   1.95396
   A16        1.88225   0.00002   0.00030   0.00000   0.00030   1.88255
   A17        1.89137   0.00004   0.00006   0.00000   0.00006   1.89143
   A18        1.88520  -0.00001  -0.00022   0.00000  -0.00022   1.88498
   A19        1.96781  -0.00006   0.00039   0.00000   0.00039   1.96820
   A20        1.94102  -0.00007  -0.00056   0.00000  -0.00056   1.94046
   A21        1.91380   0.00012   0.00028   0.00000   0.00028   1.91408
   A22        1.88394   0.00006  -0.00073   0.00000  -0.00073   1.88321
   A23        1.87685  -0.00003   0.00110   0.00000   0.00110   1.87795
   A24        1.87709  -0.00002  -0.00049   0.00000  -0.00049   1.87661
   A25        2.13972   0.00013   0.00013   0.00000  -0.00004   2.13968
   A26        2.01169  -0.00005  -0.00026   0.00000  -0.00017   2.01151
   A27        2.13140  -0.00009   0.00023   0.00000   0.00031   2.13171
   A28        2.01301   0.00023   0.00829   0.00000   0.00894   2.02194
   A29        1.91179  -0.00002  -0.00128   0.00000  -0.00152   1.91028
   A30        1.92654  -0.00004  -0.00209   0.00000  -0.00220   1.92434
   A31        1.97062  -0.00018   0.00183   0.00000   0.00246   1.97308
   A32        1.85482   0.00014  -0.00186   0.00000  -0.00176   1.85306
   A33        1.99512   0.00019  -0.00790   0.00000  -0.00813   1.98698
   A34        1.79787  -0.00007   0.01176   0.00000   0.01162   1.80949
   A35        1.41569  -0.00010  -0.00550   0.00000  -0.00612   1.40957
   A36        2.85856  -0.00037   0.00882   0.00000   0.00878   2.86734
   A37        1.61383  -0.00044  -0.01107   0.00000  -0.01209   1.60174
   A38        1.77082   0.00017  -0.01318   0.00000  -0.01319   1.75763
   A39        1.79264  -0.00006   0.00094   0.00000   0.00162   1.79426
   A40        2.89984  -0.00095  -0.07435   0.00000  -0.07433   2.82551
   A41        1.63392   0.00090   0.04788   0.00000   0.04774   1.68166
   A42        1.40026   0.00027  -0.00064   0.00000   0.00001   1.40027
   A43        1.64185   0.00018   0.00127   0.00000   0.00135   1.64320
   A44        1.74021   0.00000   0.02717   0.00000   0.02710   1.76731
   A45        1.89229  -0.00001  -0.00008   0.00000  -0.00008   1.89222
   A46        1.94225   0.00004  -0.00061   0.00000  -0.00061   1.94164
   A47        1.88194  -0.00002  -0.00003   0.00000  -0.00003   1.88191
   A48        1.95510  -0.00011  -0.00009   0.00000  -0.00009   1.95501
   A49        1.88467   0.00004   0.00024   0.00000   0.00024   1.88491
   A50        1.90531   0.00006   0.00059   0.00000   0.00059   1.90590
   A51        1.86643   0.00027  -0.00007   0.00000  -0.00007   1.86635
   A52        1.89077  -0.00029  -0.00052   0.00000  -0.00052   1.89025
   A53        1.81103  -0.00011   0.00039   0.00000   0.00039   1.81142
   A54        1.94871  -0.00012   0.00026   0.00000   0.00026   1.94897
   A55        1.97380  -0.00046  -0.00167   0.00000  -0.00167   1.97213
   A56        1.96328   0.00070   0.00156   0.00000   0.00156   1.96484
   A57        1.94035   0.00023   0.00030   0.00000   0.00030   1.94066
   A58        1.97124  -0.00054   0.00004   0.00000   0.00004   1.97128
   A59        1.91589  -0.00014  -0.00026   0.00000  -0.00026   1.91563
   A60        1.88398   0.00019   0.00055   0.00000   0.00055   1.88453
   A61        1.87902  -0.00007  -0.00006   0.00000  -0.00006   1.87896
   A62        1.86974   0.00035  -0.00061   0.00000  -0.00061   1.86913
   A63        1.93184  -0.00014  -0.00021   0.00000  -0.00021   1.93164
   A64        1.97224  -0.00046   0.00083   0.00000   0.00068   1.97292
   A65        2.02058   0.00060   0.00150   0.00000   0.00145   2.02202
   A66        1.89362  -0.00006  -0.00086   0.00000  -0.00081   1.89281
   A67        1.86764  -0.00001  -0.00002   0.00000   0.00019   1.86783
   A68        1.87397   0.00018  -0.00114   0.00000  -0.00112   1.87284
   A69        1.82529  -0.00024  -0.00061   0.00000  -0.00067   1.82462
   A70        1.96565  -0.00004  -0.00042   0.00000  -0.00077   1.96488
   A71        1.78433   0.00028  -0.00105   0.00000  -0.00099   1.78334
   A72        2.00292   0.00017   0.00446   0.00000   0.00461   2.00753
   A73        1.93123  -0.00014   0.00044   0.00000   0.00048   1.93171
   A74        1.91319  -0.00015   0.00005   0.00000   0.00022   1.91340
   A75        1.85934  -0.00011  -0.00387   0.00000  -0.00392   1.85541
   A76        2.02095  -0.00002  -0.00181   0.00000  -0.00192   2.01903
   A77        2.13085  -0.00011   0.00096   0.00000   0.00084   2.13169
   A78        2.13066   0.00012   0.00076   0.00000   0.00099   2.13165
   A79        2.03156  -0.00030  -0.00728   0.00000  -0.00777   2.02379
   A80        1.93150   0.00003   0.00014   0.00000   0.00014   1.93164
    D1       -1.35864   0.00015  -0.00041   0.00000  -0.00046  -1.35909
    D2        0.87106   0.00005  -0.00194   0.00000  -0.00198   0.86908
    D3        2.90890   0.00005  -0.00113   0.00000  -0.00118   2.90772
    D4        2.76941   0.00022   0.00530   0.00000   0.00534   2.77475
    D5       -1.28408   0.00012   0.00377   0.00000   0.00381  -1.28026
    D6        0.75376   0.00012   0.00457   0.00000   0.00461   0.75838
    D7        0.68928   0.00008   0.00090   0.00000   0.00091   0.69019
    D8        2.91898  -0.00002  -0.00062   0.00000  -0.00062   2.91836
    D9       -1.32637  -0.00002   0.00018   0.00000   0.00018  -1.32618
   D10       -2.26766  -0.00008   0.03553   0.00000   0.03558  -2.23208
   D11        0.90309   0.00010   0.03132   0.00000   0.03129   0.93438
   D12       -0.06666  -0.00017   0.02968   0.00000   0.02975  -0.03692
   D13        3.10408   0.00002   0.02548   0.00000   0.02546   3.12954
   D14        1.93529  -0.00012   0.03562   0.00000   0.03566   1.97095
   D15       -1.17715   0.00006   0.03141   0.00000   0.03138  -1.14577
   D16       -1.67948  -0.00015  -0.06039   0.00000  -0.06035  -1.73982
   D17        0.35702  -0.00001  -0.06461   0.00000  -0.06466   0.29236
   D18        2.35878  -0.00024  -0.05019   0.00000  -0.05012   2.30866
   D19        2.37632  -0.00012  -0.05207   0.00000  -0.05202   2.32430
   D20       -1.87037   0.00002  -0.05629   0.00000  -0.05633  -1.92670
   D21        0.13139  -0.00021  -0.04187   0.00000  -0.04179   0.08959
   D22        0.40642  -0.00001  -0.05785   0.00000  -0.05779   0.34863
   D23        2.44292   0.00012  -0.06206   0.00000  -0.06211   2.38082
   D24       -1.83851  -0.00010  -0.04764   0.00000  -0.04757  -1.88608
   D25       -0.91911  -0.00007  -0.00212   0.00000  -0.00212  -0.92122
   D26       -2.99538  -0.00011  -0.00245   0.00000  -0.00245  -2.99782
   D27        1.20059  -0.00005  -0.00182   0.00000  -0.00182   1.19877
   D28        3.12697   0.00007  -0.00039   0.00000  -0.00039   3.12659
   D29        1.05070   0.00002  -0.00072   0.00000  -0.00072   1.04998
   D30       -1.03652   0.00008  -0.00009   0.00000  -0.00009  -1.03661
   D31        1.06045   0.00006  -0.00115   0.00000  -0.00115   1.05931
   D32       -1.01582   0.00001  -0.00148   0.00000  -0.00148  -1.01730
   D33       -3.10304   0.00007  -0.00085   0.00000  -0.00085  -3.10389
   D34        0.90432  -0.00005  -0.00368   0.00000  -0.00368   0.90063
   D35       -1.21455  -0.00004  -0.00261   0.00000  -0.00261  -1.21716
   D36        2.99485  -0.00005  -0.00184   0.00000  -0.00184   2.99301
   D37       -3.13918   0.00002  -0.00452   0.00000  -0.00452   3.13948
   D38        1.02514   0.00003  -0.00345   0.00000  -0.00345   1.02169
   D39       -1.04865   0.00002  -0.00268   0.00000  -0.00268  -1.05133
   D40       -1.08503  -0.00001  -0.00420   0.00000  -0.00420  -1.08923
   D41        3.07929   0.00000  -0.00313   0.00000  -0.00313   3.07616
   D42        1.00550  -0.00001  -0.00236   0.00000  -0.00236   1.00314
   D43       -0.03518   0.00042  -0.00194   0.00000  -0.00215  -0.03733
   D44        3.07528   0.00022   0.00254   0.00000   0.00242   3.07770
   D45        3.11375  -0.00009   0.00519   0.00000   0.00523   3.11898
   D46        0.00116   0.00009   0.00101   0.00000   0.00097   0.00213
   D47        0.08856  -0.00040  -0.01873   0.00000  -0.01857   0.06999
   D48       -1.74508   0.00043  -0.00912   0.00000  -0.00938  -1.75446
   D49       -2.83765   0.00040   0.05599   0.00000   0.05559  -2.78206
   D50        1.69282   0.00049   0.03148   0.00000   0.03141   1.72422
   D51       -0.12233   0.00032   0.03460   0.00000   0.03450  -0.08782
   D52        2.73917  -0.00010   0.04257   0.00000   0.04241   2.78157
   D53        0.97919  -0.00008   0.09593   0.00000   0.09615   1.07534
   D54       -1.88594   0.00028   0.05534   0.00000   0.05522  -1.83071
   D55       -2.32332   0.00035   0.04148   0.00000   0.04138  -2.28194
   D56        0.53817  -0.00007   0.04946   0.00000   0.04929   0.58746
   D57       -1.22181  -0.00005   0.10282   0.00000   0.10304  -1.11877
   D58        2.19626   0.00031   0.06222   0.00000   0.06211   2.25836
   D59        1.95565   0.00014   0.04034   0.00000   0.04030   1.99595
   D60       -1.46604  -0.00028   0.04831   0.00000   0.04820  -1.41784
   D61        3.05716  -0.00026   0.10167   0.00000   0.10195  -3.12407
   D62        0.19204   0.00010   0.06107   0.00000   0.06102   0.25306
   D63       -0.92539  -0.00009   0.09555   0.00000   0.09558  -0.82980
   D64       -2.99836  -0.00007   0.09585   0.00000   0.09598  -2.90238
   D65        1.27987  -0.00019   0.09909   0.00000   0.09917   1.37904
   D66       -2.70619   0.00082   0.10448   0.00000   0.10430  -2.60189
   D67        1.50403   0.00084   0.10479   0.00000   0.10469   1.60872
   D68       -0.50093   0.00072   0.10803   0.00000   0.10789  -0.39304
   D69        0.19448  -0.00012   0.02741   0.00000   0.02736   0.22185
   D70       -1.87848  -0.00010   0.02772   0.00000   0.02775  -1.85073
   D71        2.39974  -0.00022   0.03096   0.00000   0.03095   2.43070
   D72        1.92523  -0.00015   0.05477   0.00000   0.05466   1.97989
   D73       -0.14774  -0.00012   0.05508   0.00000   0.05506  -0.09269
   D74       -2.15270  -0.00024   0.05831   0.00000   0.05825  -2.09445
   D75        2.78077  -0.00024  -0.00860   0.00000  -0.00865   2.77213
   D76        1.70068   0.00020  -0.06329   0.00000  -0.06369   1.63700
   D77       -0.10650   0.00008  -0.02556   0.00000  -0.02548  -0.13198
   D78       -1.72093  -0.00014  -0.02226   0.00000  -0.02242  -1.74335
   D79       -1.07760  -0.00004   0.00244   0.00000   0.00244  -1.07515
   D80        3.14020   0.00022   0.00297   0.00000   0.00297  -3.14001
   D81        0.90496  -0.00024   0.00201   0.00000   0.00201   0.90697
   D82        3.08404   0.00003   0.00304   0.00000   0.00304   3.08709
   D83        1.01865   0.00029   0.00357   0.00000   0.00357   1.02223
   D84       -1.21659  -0.00018   0.00261   0.00000   0.00261  -1.21397
   D85        0.99754   0.00001   0.00241   0.00000   0.00241   0.99995
   D86       -1.06785   0.00027   0.00294   0.00000   0.00294  -1.06491
   D87        2.98010  -0.00020   0.00197   0.00000   0.00197   2.98208
   D88       -3.08715   0.00004   0.00113   0.00000   0.00113  -3.08602
   D89        1.07516   0.00000   0.00017   0.00000   0.00017   1.07533
   D90       -1.01003   0.00001   0.00108   0.00000   0.00108  -1.00895
   D91       -1.03636   0.00011   0.00087   0.00000   0.00087  -1.03549
   D92        3.12595   0.00007  -0.00010   0.00000  -0.00010   3.12586
   D93        1.04076   0.00008   0.00082   0.00000   0.00082   1.04157
   D94        1.20449  -0.00004   0.00011   0.00000   0.00011   1.20460
   D95       -0.91639  -0.00007  -0.00085   0.00000  -0.00085  -0.91724
   D96       -3.00158  -0.00007   0.00006   0.00000   0.00006  -3.00152
   D97       -0.76765   0.00010   0.01180   0.00000   0.01185  -0.75580
   D98       -2.93018   0.00002   0.00985   0.00000   0.00978  -2.92040
   D99        1.30838   0.00000   0.01031   0.00000   0.01032   1.31869
   D100      -2.78351   0.00006   0.01244   0.00000   0.01250  -2.77102
   D101       1.33714  -0.00002   0.01049   0.00000   0.01043   1.34757
   D102      -0.70749  -0.00004   0.01095   0.00000   0.01096  -0.69653
   D103       1.27204   0.00003   0.01217   0.00000   0.01222   1.28426
   D104      -0.89049  -0.00005   0.01022   0.00000   0.01016  -0.88034
   D105      -2.93512  -0.00007   0.01068   0.00000   0.01069  -2.92443
   D106      -3.09876  -0.00004   0.00436   0.00000   0.00440  -3.09436
   D107       0.00259   0.00000   0.00195   0.00000   0.00191   0.00450
   D108      -2.47950  -0.00029  -0.02801   0.00000  -0.02794  -2.50744
   D109      -0.49455  -0.00006  -0.02930   0.00000  -0.02933  -0.52387
   D110       1.55106  -0.00037  -0.03373   0.00000  -0.03371   1.51736
   D111      -0.23515   0.00014  -0.02546   0.00000  -0.02540  -0.26055
   D112       1.74980   0.00037  -0.02674   0.00000  -0.02678   1.72302
   D113      -2.48777   0.00007  -0.03118   0.00000  -0.03116  -2.51894
   D114       1.71631  -0.00006  -0.02668   0.00000  -0.02658   1.68973
   D115      -2.58192   0.00017  -0.02796   0.00000  -0.02797  -2.60989
   D116      -0.53631  -0.00013  -0.03240   0.00000  -0.03235  -0.56866
   D117      -0.79833  -0.00023   0.00434   0.00000   0.00433  -0.79399
   D118       2.38350  -0.00026   0.00675   0.00000   0.00682   2.39033
   D119      -3.01440  -0.00004   0.00213   0.00000   0.00219  -3.01222
   D120       0.16743  -0.00008   0.00453   0.00000   0.00467   0.17210
   D121       1.28410  -0.00014   0.00369   0.00000   0.00367   1.28778
   D122      -1.81725  -0.00017   0.00610   0.00000   0.00616  -1.81109
   D123      -3.10675  -0.00009   0.02130   0.00000   0.02128  -3.08547
   D124      -0.00792  -0.00005   0.01868   0.00000   0.01857   0.01065
         Item               Value     Threshold  Converged?
 Maximum Force            0.000954     0.000450     NO 
 RMS     Force            0.000242     0.000300     YES
 Maximum Displacement     0.252411     0.001800     NO 
 RMS     Displacement     0.055303     0.001200     NO 
 Predicted change in Energy=-2.206208D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 04:35:19 2021, MaxMem=  4294967296 cpu:       154.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.934801   -1.020626    0.297053
      2          6           0       -4.174689   -0.785096   -0.593992
      3          6           0       -5.487966   -0.926174    0.167086
      4          1           0       -5.537523   -1.873134    0.696667
      5          1           0       -6.313503   -0.894736   -0.536637
      6          1           0       -5.628557   -0.126173    0.884109
      7          6           0       -4.103288    0.533245   -1.359054
      8          1           0       -3.172302    0.651937   -1.906244
      9          1           0       -4.207386    1.382508   -0.688636
     10          1           0       -4.914469    0.582888   -2.077340
     11          6           0       -2.566752    0.141602    1.186682
     12          8           0       -1.446025    0.613381    1.218285
     13          7           0       -1.736008   -1.373287   -0.488672
     14          1           0       -1.600106   -2.371276   -0.463669
     15          1           0       -1.871111   -1.132103   -1.459789
     16         29           0       -0.076011   -0.296538    0.052033
     17          1           0        3.805890   -2.197147   -1.360996
     18          1           0        5.022547   -2.697547    0.729652
     19          1           0        5.484583   -1.005838    0.872963
     20          6           0        5.201877   -1.782437    0.172906
     21          6           0        3.981805   -1.390350   -0.653721
     22          1           0        4.460971    0.722037   -0.780449
     23          6           0        4.224277   -0.106111   -1.442126
     24          1           0        3.372530    0.184232   -2.051324
     25          8           0        3.547077    0.230463    1.740799
     26          6           0        2.683484   -1.339376    0.175775
     27          1           0        6.042015   -1.957011   -0.491489
     28          7           0        1.468216   -1.458174   -0.647822
     29          6           0        2.507726   -0.120013    1.049896
     30          8           0        1.445475    0.467589    1.135229
     31          1           0        3.343893    0.985481    2.300383
     32          1           0        5.065283   -0.241389   -2.113716
     33         17           0       -0.073324    1.198676   -1.901294
     34          1           0       -4.133104   -1.600173   -1.313191
     35          1           0       -3.148473   -1.843013    0.973072
     36          8           0       -3.524116    0.586636    1.939885
     37          1           0       -3.213595    1.310311    2.491468
     38          1           0        2.686169   -2.175588    0.870915
     39          1           0        1.622940   -1.074250   -1.569631
     40          1           0        1.243099   -2.431634   -0.780792
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544914   0.000000
     3  C    2.558216   1.524414   0.000000
     4  H    2.767784   2.169549   1.086115   0.000000
     5  H    3.482315   2.142390   1.085231   1.755120   0.000000
     6  H    2.898449   2.175476   1.083462   1.759345   1.754526
     7  C    2.553932   1.525923   2.525142   3.474720   2.756910
     8  H    2.776399   2.189029   3.485890   4.329596   3.759675
     9  H    2.892423   2.169916   2.775277   3.779886   3.105587
    10  H    3.482540   2.149180   2.764709   3.757041   2.552338
    11  C    1.509197   2.571971   3.273105   3.622811   4.252290
    12  O    2.394807   3.561699   4.451128   4.816140   5.389482
    13  N    1.476088   2.510822   3.834986   4.013277   4.602691
    14  H    2.045571   3.026786   4.195430   4.134946   4.939798
    15  H    2.056783   2.485255   3.971243   4.317640   4.543501
    16  Cu   2.959226   4.177943   5.449674   5.720955   6.293702
    17  H    7.040613   8.140751   9.504008   9.572791  10.236110
    18  H    8.143622   9.486762  10.673571  10.592253  11.548144
    19  H    8.439070   9.772524  10.995519  11.057581  11.882514
    20  C    8.173206   9.460593  10.724084  10.752547  11.571319
    21  C    6.991430   8.179138   9.516604   9.626746  10.307895
    22  H    7.674329   8.768172  10.128957  10.434877  10.897829
    23  C    7.423845   8.468943   9.878752  10.148377  10.605972
    24  H    6.837323   7.747512   9.201236   9.548469   9.862945
    25  O    6.757541   8.130700   9.243722   9.383245  10.182525
    26  C    5.628626   6.923461   8.181896   8.254768   9.036095
    27  H    9.059903  10.284209  11.594689  11.640638  12.401181
    28  N    4.524466   5.683160   7.023928   7.145644   7.802882
    29  C    5.567672   6.913709   8.084574   8.241616   8.996186
    30  O    4.701503   6.012127   7.138101   7.377912   8.053123
    31  H    6.889107   8.248723   9.284779   9.466950  10.239590
    32  H    8.391684   9.379887  10.818598  11.089651  11.506121
    33  Cl   4.236281   4.739788   6.173454   6.785491   6.721941
    34  H    2.089184   1.087807   2.116871   2.467069   2.419672
    35  H    1.085807   2.151278   2.638832   2.405175   3.632611
    36  O    2.372652   2.953883   3.047641   3.413190   4.013515
    37  H    3.213479   3.851558   3.946819   4.330851   4.862210
    38  H    5.767023   7.151979   8.298970   8.231097   9.198689
    39  H    4.925483   5.886254   7.321413   7.552917   8.005399
    40  H    4.539553   5.665546   6.962193   6.962158   7.715173
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.791605   0.000000
     8  H    3.797988   1.086388   0.000000
     9  H    2.601802   1.086989   1.757186   0.000000
    10  H    3.127757   1.084627   1.751910   1.751530   0.000000
    11  C    3.088350   2.999183   3.192699   2.783585   4.044793
    12  O    4.260539   3.702721   3.569903   3.442822   4.784577
    13  N    4.311816   3.161715   2.859018   3.707034   4.056242
    14  H    4.804728   3.937496   3.700357   4.575961   4.723984
    15  H    4.541383   2.786780   2.252825   3.517972   3.547477
    16  Cu   5.617130   4.347260   3.784373   4.520625   5.358946
    17  H    9.916563   8.367206   7.557099   8.802193   9.180763
    18  H   10.958186   9.903614   9.237020  10.190685  10.834424
    19  H   11.147906   9.963831   9.241963  10.103319  10.925595
    20  C   10.979404   9.710580   8.965262   9.964606  10.630091
    21  C    9.814383   8.340649   7.544601   8.645971   9.223018
    22  H   10.261032   8.585857   7.716164   8.693967   9.465736
    23  C   10.123740   8.352486   7.449794   8.595155   9.186670
    24  H    9.472734   7.515910   6.563127   7.794095   8.296624
    25  O    9.222438   8.260075   7.656933   8.207379   9.289788
    26  C    8.429925   7.205739   6.526130   7.459220   8.154785
    27  H   11.893128  10.482424   9.680485  10.781535  11.358282
    28  N    7.381411   5.959300   5.250772   6.346937   6.851871
    29  C    8.137974   7.066490   6.449604   7.097379   8.084717
    30  O    7.103347   6.083956   5.532486   6.009858   7.126204
    31  H    9.151310   8.310024   7.763232   8.131032   9.355591
    32  H   11.106685   9.232132   8.288480   9.521045  10.013802
    33  Cl   6.354078   4.120367   3.146842   4.312169   4.883326
    34  H    3.039273   2.134119   2.519295   3.048273   2.441354
    35  H    3.017660   3.463680   3.809961   3.779756   4.278872
    36  O    2.459966   3.349819   3.862738   2.830087   4.251022
    37  H    3.237149   4.027642   4.446912   3.332550   4.929109
    38  H    8.563583   7.642464   7.073132   7.912860   8.606457
    39  H    7.713877   5.951307   5.107580   6.387841   6.763253
    40  H    7.436848   6.140745   5.501893   6.653117   6.977394
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216389   0.000000
    13  N    2.406624   2.635269   0.000000
    14  H    3.157945   3.429415   1.007509   0.000000
    15  H    3.018286   3.224825   1.009699   1.612839   0.000000
    16  Cu   2.771856   2.016193   2.051181   2.625519   2.491216
    17  H    7.250584   6.491099   5.670302   5.482728   5.776886
    18  H    8.115855   7.283092   6.994001   6.737209   7.400458
    19  H    8.138736   7.125618   7.357038   7.337835   7.717766
    20  C    8.067296   7.143344   6.981357   6.857035   7.288058
    21  C    6.972629   6.081174   5.720220   5.670631   5.913802
    22  H    7.320887   6.236934   6.548135   6.812164   6.632842
    23  C    7.286293   6.304584   6.167643   6.325487   6.181159
    24  H    6.764730   5.838920   5.564613   5.811917   5.438605
    25  O    6.139531   5.034949   5.954288   6.174319   6.438719
    26  C    5.547991   4.685396   4.469290   4.452286   4.843797
    27  H    9.018387   8.099444   7.799897   7.653392   8.014714
    28  N    4.712288   4.033174   3.209297   3.206597   3.452060
    29  C    5.083058   4.024719   4.684780   4.922737   5.147529
    30  O    4.025776   2.896364   4.018422   4.459954   4.504761
    31  H    6.073564   4.924704   6.256838   6.584142   6.768997
    32  H    8.323897   7.364102   7.083751   7.189331   7.023856
    33  Cl   4.107333   3.458128   3.372687   4.140336   2.976490
    34  H    3.425873   4.304484   2.545069   2.780714   2.314562
    35  H    2.079117   2.998722   2.086239   2.177321   2.838284
    36  O    1.296887   2.199974   3.596737   4.269441   4.152622
    37  H    1.867285   2.287140   4.273897   4.989014   4.835295
    38  H    5.749979   4.997403   4.695511   4.493502   5.223968
    39  H    5.160336   4.476507   3.541246   3.646018   3.496255
    40  H    5.000746   4.527672   3.174983   2.861473   3.442110
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.547320   0.000000
    18  H    5.676205   2.470114   0.000000
    19  H    5.665442   3.037730   1.759516   0.000000
    20  C    5.484396   2.115093   1.086072   1.083102   0.000000
    21  C    4.261500   1.087247   2.169246   2.176455   1.524998
    22  H    4.723846   3.047590   3.780123   2.601366   2.780327
    23  C    4.556452   2.134025   3.474103   2.785232   2.524697
    24  H    4.067885   2.517006   4.331400   3.798485   3.487333
    25  O    4.031926   3.947329   3.431133   2.456727   3.041121
    26  C    2.952564   2.087398   2.760910   2.905765   2.557071
    27  H    6.362612   2.411217   1.754678   1.754193   1.085232
    28  N    2.055196   2.553315   4.008334   4.318402   3.836530
    29  C    2.775353   3.436876   3.615323   3.110895   3.284999
    30  O    2.017950   4.347818   4.793540   4.307455   4.483218
    31  H    4.288868   4.873219   4.341632   3.253525   3.954697
    32  H    5.579105   2.444923   3.757563   3.111342   2.760820
    33  Cl   2.459910   5.183806   6.933277   6.591412   6.404458
    34  H    4.474741   7.961551   9.444754   9.880912   9.454289
    35  H    3.560888   7.344144   8.219188   8.674130   8.388819
    36  O    4.029070   8.507305   9.235581   9.210372   9.212908
    37  H    4.286868   8.741676   9.327430   9.145622   9.260723
    38  H    3.439627   2.497132   2.398136   3.033057   2.640184
    39  H    2.474078   2.463676   4.413516   4.569818   4.043112
    40  H    2.644293   2.638089   4.078771   4.770533   4.123459
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169756   0.000000
    23  C    1.526318   1.086126   0.000000
    24  H    2.191761   1.757573   1.086690   0.000000
    25  O    2.923995   2.726451   3.271528   3.796419   0.000000
    26  C    1.541525   2.885004   2.551978   2.784984   2.378968
    27  H    2.142870   3.124180   2.762918   3.760872   3.999109
    28  N    2.514511   3.705063   3.170941   2.879884   3.588686
    29  C    2.586306   2.806132   3.026040   3.233886   1.296315
    30  O    3.617354   3.581589   3.833228   3.734696   2.199927
    31  H    3.844247   3.287672   3.996626   4.424949   0.961494
    32  H    2.150726   1.752423   1.084723   1.746556   4.169518
    33  Cl   4.970268   4.695030   4.514719   3.595208   5.225857
    34  H    8.144365   8.918217   8.490858   7.750064   8.465416
    35  H    7.327498   8.219365   7.950312   7.468613   7.051177
    36  O    8.183771   8.436833   8.482658   7.978434   7.082956
    37  H    8.304189   8.363639   8.532371   8.079731   6.887399
    38  H    2.149368   3.777983   3.463910   3.818288   2.699433
    39  H    2.550109   3.450200   2.778580   2.208364   4.045185
    40  H    2.932734   4.505590   3.838338   3.604370   4.330531
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479432   0.000000
    28  N    1.472855   4.603577   0.000000
    29  C    1.510571   4.271023   2.398646   0.000000
    30  O    2.391306   5.445465   2.624567   1.216937   0.000000
    31  H    3.217928   4.871619   4.263980   1.866818   2.286873
    32  H    3.481424   2.555188   4.070418   4.069923   4.915415
    33  Cl   4.284381   7.024478   3.317589   4.136458   3.472997
    34  H    6.982186  10.214479   5.642488   7.202477   6.433579
    35  H    5.907712   9.307148   4.908076   5.913308   5.144855
    36  O    6.734679  10.192771   5.983381   6.137959   5.035720
    37  H    6.867228  10.258643   6.280048   6.071035   4.925088
    38  H    1.087418   3.628446   2.074766   2.071054   2.931820
    39  H    2.059487   4.633561   1.010480   2.924950   3.118497
    40  H    2.045179   4.831000   1.007959   3.208472   3.481033
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.894146   0.000000
    33  Cl   5.420047   5.340805   0.000000
    34  H    8.697644   9.332602   4.966008   0.000000
    35  H    7.205065   8.919599   5.193302   2.501093   0.000000
    36  O    6.889019   9.533891   5.199732   3.966799   2.641785
    37  H    6.568309   9.599756   5.400937   4.877688   3.500460
    38  H    3.531053   4.278940   5.165811   7.183587   5.845006
    39  H    4.709690   3.583213   2.855434   5.785706   5.461017
    40  H    5.058028   4.602494   4.020901   5.466109   4.765335
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961443   0.000000
    38  H    6.880423   7.041654   0.000000
    39  H    6.447280   6.750609   2.880914   0.000000
    40  H    6.264054   6.676223   2.208200   1.615251   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.50D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.818968    0.311691    0.916366
      2          6           0       -4.061372   -0.598131    0.792213
      3          6           0       -5.370716    0.152981    1.005027
      4          1           0       -5.360331    0.707642    1.938776
      5          1           0       -6.187812   -0.559781    1.050315
      6          1           0       -5.575642    0.846447    0.198182
      7          6           0       -4.073089   -1.398072   -0.507171
      8          1           0       -3.146106   -1.938703   -0.676460
      9          1           0       -4.244495   -0.752159   -1.364469
     10          1           0       -4.876963   -2.125738   -0.480659
     11          6           0       -2.543981    1.173041   -0.291994
     12          8           0       -1.459476    1.203282   -0.842028
     13          7           0       -1.588975   -0.451774    1.204595
     14          1           0       -1.383894   -0.398180    2.189554
     15          1           0       -1.728805   -1.430441    0.999292
     16         29           0       -0.015079    0.076401   -0.000073
     17          1           0        4.007179   -1.244347    1.659804
     18          1           0        5.230357    0.871551    2.017955
     19          1           0        5.571122    0.973433    0.294762
     20          6           0        5.351977    0.291938    1.107566
     21          6           0        4.117602   -0.557558    0.824200
     22          1           0        4.449304   -0.736893   -1.312539
     23          6           0        4.279195   -1.378146   -0.452581
     24          1           0        3.416690   -2.003748   -0.666127
     25          8           0        3.541458    1.787298   -0.824878
     26          6           0        2.808908    0.256861    0.842642
     27          1           0        6.210286   -0.358787    1.240200
     28          7           0        1.615033   -0.575630    1.068301
     29          6           0        2.537652    1.095567   -0.384069
     30          8           0        1.435933    1.153935   -0.897629
     31          1           0        3.279158    2.323976   -1.578300
     32          1           0        5.135707   -2.037125   -0.359002
     33         17           0       -0.093265   -1.916829   -1.439546
     34          1           0       -3.954121   -1.294379    1.621105
     35          1           0       -2.982781    1.007646    1.733550
     36          8           0       -3.539223    1.903960   -0.688437
     37          1           0       -3.286824    2.438771   -1.446491
     38          1           0        2.861642    0.974529    1.657902
     39          1           0        1.753712   -1.505924    0.698991
     40          1           0        1.460211   -0.684320    2.058351
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7394993      0.1659437      0.1577051
 Leave Link  202 at Fri Jul 30 04:35:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.9880062716 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2750
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.95%
 GePol: Cavity surface area                          =    365.363 Ang**2
 GePol: Cavity volume                                =    400.453 Ang**3
 Leave Link  301 at Fri Jul 30 04:35:19 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.00D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 04:35:20 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 04:35:20 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999982   -0.006016    0.000117    0.000060 Ang=  -0.69 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999914    0.013083   -0.000188   -0.000134 Ang=   1.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.02D-01
 Max alpha theta=  2.289 degrees.
 Max  beta theta=  4.043 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Fri Jul 30 04:35:22 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22687500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2724.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.89D-15 for   1987    893.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2724.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.79D-10 for   2131   2125.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.00D-15 for   1025.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.75D-15 for   2719    165.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    307.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.46D-16 for   2743   2570.
 E= -2905.10113466194    
 DIIS: error= 7.88D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10113466194     IErMin= 1 ErrMin= 7.88D-05
 ErrMax= 7.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-05 BMatP= 3.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.527 Goal=   None    Shift=    0.000
 Gap=   324.669 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=1.84D-02              OVMax= 8.02D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  1.00D+00
 E= -2905.10114730643     Delta-E=       -0.000012644497 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10114730643     IErMin= 2 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 3.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-01 0.957D+00
 Coeff:      0.427D-01 0.957D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.40D-03 DE=-1.26D-05 OVMax= 1.61D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.09D-06    CP:  1.00D+00  1.06D+00
 E= -2905.10114750451     Delta-E=       -0.000000198072 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10114750451     IErMin= 2 ErrMin= 1.92D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 2.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-01 0.505D+00 0.532D+00
 Coeff:     -0.368D-01 0.505D+00 0.532D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=2.98D-04 DE=-1.98D-07 OVMax= 1.20D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.00D+00  1.07D+00  8.07D-01
 E= -2905.10114790851     Delta-E=       -0.000000404008 Rises=F Damp=F
 DIIS: error= 3.95D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10114790851     IErMin= 4 ErrMin= 3.95D-06
 ErrMax= 3.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 2.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-01 0.114D+00 0.164D+00 0.735D+00
 Coeff:     -0.129D-01 0.114D+00 0.164D+00 0.735D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.82D-07 MaxDP=8.05D-05 DE=-4.04D-07 OVMax= 3.88D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  1.00D+00  1.07D+00  8.12D-01  1.06D+00
 E= -2905.10114791921     Delta-E=       -0.000000010694 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10114791921     IErMin= 5 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 4.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.783D-04-0.309D-01-0.703D-02 0.404D+00 0.634D+00
 Coeff:     -0.783D-04-0.309D-01-0.703D-02 0.404D+00 0.634D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=4.49D-05 DE=-1.07D-08 OVMax= 3.60D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.16D-07    CP:  1.00D+00  1.07D+00  8.22D-01  1.12D+00  1.03D+00
 E= -2905.10114792686     Delta-E=       -0.000000007649 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10114792686     IErMin= 6 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-02-0.232D-01-0.174D-01 0.818D-01 0.263D+00 0.695D+00
 Coeff:      0.114D-02-0.232D-01-0.174D-01 0.818D-01 0.263D+00 0.695D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=2.18D-05 DE=-7.65D-09 OVMax= 3.34D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  1.00D+00  1.07D+00  8.27D-01  1.13D+00  1.10D+00
                    CP:  1.27D+00
 E= -2905.10114793199     Delta-E=       -0.000000005136 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10114793199     IErMin= 7 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 4.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-03 0.365D-02-0.462D-02-0.160D+00-0.194D+00 0.269D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.637D-03 0.365D-02-0.462D-02-0.160D+00-0.194D+00 0.269D+00
 Coeff:      0.109D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.22D-05 DE=-5.14D-09 OVMax= 6.01D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.07D+00  8.25D-01  1.15D+00  1.27D+00
                    CP:  1.88D+00  2.09D+00
 E= -2905.10114793986     Delta-E=       -0.000000007868 Rises=F Damp=F
 DIIS: error= 2.73D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10114793986     IErMin= 8 ErrMin= 2.73D-06
 ErrMax= 2.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 3.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-02 0.424D-01 0.274D-01-0.237D+00-0.596D+00-0.905D+00
 Coeff-Com:  0.586D+00 0.208D+01
 Coeff:     -0.153D-02 0.424D-01 0.274D-01-0.237D+00-0.596D+00-0.905D+00
 Coeff:      0.586D+00 0.208D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.58D-07 MaxDP=9.54D-05 DE=-7.87D-09 OVMax= 1.75D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  1.00D+00  1.07D+00  8.10D-01  1.16D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10114795740     Delta-E=       -0.000000017543 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10114795740     IErMin= 9 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02 0.200D-01 0.193D-01 0.320D-01-0.160D+00-0.735D+00
 Coeff-Com: -0.718D+00 0.114D+01 0.140D+01
 Coeff:     -0.146D-02 0.200D-01 0.193D-01 0.320D-01-0.160D+00-0.735D+00
 Coeff:     -0.718D+00 0.114D+01 0.140D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.69D-07 MaxDP=1.17D-04 DE=-1.75D-08 OVMax= 1.97D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.72D-07    CP:  1.00D+00  1.07D+00  7.90D-01  1.18D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2905.10114796787     Delta-E=       -0.000000010465 Rises=F Damp=F
 DIIS: error= 8.58D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10114796787     IErMin=10 ErrMin= 8.58D-07
 ErrMax= 8.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-03-0.909D-02-0.485D-02 0.812D-01 0.149D+00 0.131D+00
 Coeff-Com: -0.301D+00-0.495D+00 0.329D+00 0.112D+01
 Coeff:      0.167D-03-0.909D-02-0.485D-02 0.812D-01 0.149D+00 0.131D+00
 Coeff:     -0.301D+00-0.495D+00 0.329D+00 0.112D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.69D-07 MaxDP=5.27D-05 DE=-1.05D-08 OVMax= 8.02D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.49D-07    CP:  1.00D+00  1.07D+00  7.85D-01  1.19D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
 E= -2905.10114796951     Delta-E=       -0.000000001645 Rises=F Damp=F
 DIIS: error= 4.85D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10114796951     IErMin=11 ErrMin= 4.85D-07
 ErrMax= 4.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-11 BMatP= 2.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-03-0.680D-02-0.525D-02 0.247D-01 0.735D-01 0.187D+00
 Coeff-Com: -0.578D-02-0.350D+00-0.127D+00 0.389D+00 0.820D+00
 Coeff:      0.310D-03-0.680D-02-0.525D-02 0.247D-01 0.735D-01 0.187D+00
 Coeff:     -0.578D-02-0.350D+00-0.127D+00 0.389D+00 0.820D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.95D-08 MaxDP=1.17D-05 DE=-1.65D-09 OVMax= 1.45D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.24D-08    CP:  1.00D+00  1.07D+00  7.84D-01  1.20D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.23D+00
 E= -2905.10114796959     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 4.92D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10114796959     IErMin=11 ErrMin= 4.85D-07
 ErrMax= 4.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 8.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04 0.227D-02 0.109D-02-0.238D-01-0.442D-01-0.118D-01
 Coeff-Com:  0.922D-01 0.123D+00-0.128D+00-0.316D+00 0.103D+00 0.120D+01
 Coeff:     -0.183D-04 0.227D-02 0.109D-02-0.238D-01-0.442D-01-0.118D-01
 Coeff:      0.922D-01 0.123D+00-0.128D+00-0.316D+00 0.103D+00 0.120D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.48D-08 MaxDP=6.73D-06 DE=-7.73D-11 OVMax= 7.43D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.07D+00  7.82D-01  1.20D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.34D+00  1.66D+00
 E= -2905.10114796969     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 4.37D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10114796969     IErMin=13 ErrMin= 4.37D-07
 ErrMax= 4.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 4.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.324D-02 0.256D-02-0.135D-01-0.349D-01-0.871D-01
 Coeff-Com:  0.235D-01 0.155D+00 0.450D-01-0.213D+00-0.332D+00 0.136D+00
 Coeff-Com:  0.131D+01
 Coeff:     -0.140D-03 0.324D-02 0.256D-02-0.135D-01-0.349D-01-0.871D-01
 Coeff:      0.235D-01 0.155D+00 0.450D-01-0.213D+00-0.332D+00 0.136D+00
 Coeff:      0.131D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=4.98D-06 DE=-9.64D-11 OVMax= 7.03D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  1.07D+00  7.83D-01  1.20D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.42D+00  1.99D+00  1.61D+00
 E= -2905.10114796971     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10114796971     IErMin=14 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 2.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.518D-04-0.638D-03 0.209D-03 0.166D-01 0.276D-01-0.328D-01
 Coeff-Com: -0.771D-01-0.465D-01 0.149D+00 0.200D+00-0.245D+00-0.113D+01
 Coeff-Com:  0.621D+00 0.151D+01
 Coeff:     -0.518D-04-0.638D-03 0.209D-03 0.166D-01 0.276D-01-0.328D-01
 Coeff:     -0.771D-01-0.465D-01 0.149D+00 0.200D+00-0.245D+00-0.113D+01
 Coeff:      0.621D+00 0.151D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.83D-08 MaxDP=5.54D-06 DE=-2.36D-11 OVMax= 1.16D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.07D+00  7.83D-01  1.20D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.50D+00  2.24D+00  2.48D+00  2.33D+00
 E= -2905.10114796989     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10114796989     IErMin=15 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 1.93D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.908D-04-0.315D-02-0.217D-02 0.202D-01 0.445D-01 0.593D-01
 Coeff-Com: -0.645D-01-0.151D+00 0.356D-01 0.279D+00 0.183D+00-0.723D+00
 Coeff-Com: -0.911D+00 0.895D+00 0.134D+01
 Coeff:      0.908D-04-0.315D-02-0.217D-02 0.202D-01 0.445D-01 0.593D-01
 Coeff:     -0.645D-01-0.151D+00 0.356D-01 0.279D+00 0.183D+00-0.723D+00
 Coeff:     -0.911D+00 0.895D+00 0.134D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.22D-08 MaxDP=5.70D-06 DE=-1.79D-10 OVMax= 1.32D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.07D+00  7.82D-01  1.20D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.58D+00  2.43D+00  3.00D+00  3.00D+00  2.38D+00
 E= -2905.10114796995     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10114796995     IErMin=16 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 9.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.433D-04-0.796D-03-0.745D-03 0.154D-02 0.674D-02 0.262D-01
 Coeff-Com:  0.581D-02-0.369D-01-0.307D-01 0.246D-01 0.130D+00 0.104D+00
 Coeff-Com: -0.458D+00-0.151D+00 0.381D+00 0.999D+00
 Coeff:      0.433D-04-0.796D-03-0.745D-03 0.154D-02 0.674D-02 0.262D-01
 Coeff:      0.581D-02-0.369D-01-0.307D-01 0.246D-01 0.130D+00 0.104D+00
 Coeff:     -0.458D+00-0.151D+00 0.381D+00 0.999D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=2.25D-06 DE=-6.09D-11 OVMax= 4.46D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.35D-09    CP:  1.00D+00  1.07D+00  7.82D-01  1.20D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.61D+00  2.42D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.45D+00
 E= -2905.10114796999     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10114796999     IErMin=17 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.739D-03 0.436D-03-0.568D-02-0.114D-01-0.114D-01
 Coeff-Com:  0.233D-01 0.333D-01-0.183D-01-0.783D-01-0.180D-01 0.251D+00
 Coeff-Com:  0.140D+00-0.308D+00-0.304D+00 0.289D+00 0.102D+01
 Coeff:     -0.157D-04 0.739D-03 0.436D-03-0.568D-02-0.114D-01-0.114D-01
 Coeff:      0.233D-01 0.333D-01-0.183D-01-0.783D-01-0.180D-01 0.251D+00
 Coeff:      0.140D+00-0.308D+00-0.304D+00 0.289D+00 0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.84D-09 MaxDP=1.02D-06 DE=-3.55D-11 OVMax= 1.54D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.12D-09    CP:  1.00D+00  1.07D+00  7.83D-01  1.20D+00  2.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.61D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.21D+00
 E= -2905.10114796991     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 4.24D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10114796999     IErMin=18 ErrMin= 4.24D-09
 ErrMax= 4.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-14 BMatP= 4.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-05 0.117D-03 0.972D-04-0.315D-03-0.133D-02-0.319D-02
 Coeff-Com: -0.262D-03 0.536D-02 0.342D-02-0.505D-02-0.169D-01-0.726D-02
 Coeff-Com:  0.607D-01 0.949D-02-0.505D-01-0.117D+00 0.208D-01 0.110D+01
 Coeff:     -0.572D-05 0.117D-03 0.972D-04-0.315D-03-0.133D-02-0.319D-02
 Coeff:     -0.262D-03 0.536D-02 0.342D-02-0.505D-02-0.169D-01-0.726D-02
 Coeff:      0.607D-01 0.949D-02-0.505D-01-0.117D+00 0.208D-01 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.65D-09 MaxDP=3.35D-07 DE= 8.00D-11 OVMax= 2.16D-07

 Error on total polarization charges =  0.01632
 SCF Done:  E(UBHandHLYP) =  -2905.10114797     A.U. after   18 cycles
            NFock= 18  Conv=0.16D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900699775910D+03 PE=-1.118850813570D+04 EE= 3.225719205553D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Fri Jul 30 04:43:42 2021, MaxMem=  4294967296 cpu:      7956.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10015633D+03


 **** Warning!!: The largest beta MO coefficient is  0.10140278D+03

 Leave Link  801 at Fri Jul 30 04:43:42 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 04:43:43 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 04:43:44 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 04:57:52 2021, MaxMem=  4294967296 cpu:     13556.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.04D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D+01 6.38D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-01 8.25D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.29D-03 3.93D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.82D-05 6.18D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.48D-07 7.83D-05.
    107 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.74D-09 7.37D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.70D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.31D-13 3.38D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.31D-15 3.28D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.79D-16 1.13D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 3.11D-15 3.10D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 5.27D-16 1.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   875 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 06:17:13 2021, MaxMem=  4294967296 cpu:     76097.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Fri Jul 30 06:17:31 2021, MaxMem=  4294967296 cpu:       291.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 06:17:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 06:27:11 2021, MaxMem=  4294967296 cpu:      9253.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.45557619D-01 2.94170335D+00 4.23195715D+00
 Polarizability= 2.48278208D+02-9.59370665D-02 2.02924426D+02
                -1.77707518D-01-1.75007074D+00 1.99884448D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000260079   -0.000121628    0.000147431
      2        6          -0.000094242   -0.000059873   -0.000022714
      3        6           0.000044147   -0.000040334    0.000002487
      4        1           0.000022908    0.000082791   -0.000025245
      5        1           0.000008866    0.000037038    0.000011194
      6        1           0.000004520    0.000046855   -0.000036686
      7        6          -0.000006901   -0.000124602    0.000014459
      8        1          -0.000114055   -0.000128319    0.000024524
      9        1          -0.000028801   -0.000002297    0.000007802
     10        1           0.000032230    0.000015696   -0.000028414
     11        6          -0.000445328    0.000238120    0.000049783
     12        8           0.000449755   -0.000305322    0.000359232
     13        7           0.000118551   -0.000234491   -0.000404210
     14        1           0.000222415   -0.000044974    0.000008861
     15        1          -0.000069277    0.000173041    0.000059824
     16       29           0.000343252    0.000149696   -0.001063326
     17        1          -0.000216912   -0.000095594   -0.000367433
     18        1           0.000013670    0.000006184    0.000042021
     19        1          -0.000071132    0.000144253    0.000135531
     20        6          -0.000098984   -0.000090278   -0.000188664
     21        6           0.000198612    0.000759254   -0.000456680
     22        1           0.000168509    0.000094891   -0.000017409
     23        6           0.000152339   -0.000208723   -0.000382699
     24        1          -0.000285976   -0.000323481    0.000216181
     25        8          -0.000143113   -0.000140486   -0.000098127
     26        6           0.000330767   -0.000351928    0.000890595
     27        1           0.000028687    0.000033676    0.000025025
     28        7          -0.001607135   -0.000539574   -0.000343525
     29        6          -0.000409390   -0.000249184    0.000739243
     30        8           0.000655212    0.000479144    0.000355878
     31        1          -0.000055034    0.000067032   -0.000081468
     32        1           0.000079057   -0.000058882    0.000160869
     33       17           0.000060581    0.000312684   -0.000118100
     34        1          -0.000105545   -0.000047389    0.000048799
     35        1           0.000019463    0.000076391   -0.000012328
     36        8           0.000197995   -0.000102936   -0.000060228
     37        1           0.000007050    0.000008262    0.000014812
     38        1           0.000120394    0.000309153   -0.000065973
     39        1           0.000534015    0.000022602    0.000150308
     40        1           0.000198908    0.000213529    0.000308370
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001607135 RMS     0.000296284
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 06:27:11 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000787680 RMS     0.000176982
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17698D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00007   0.00098   0.00152   0.00197   0.00199
     Eigenvalues ---    0.00232   0.00236   0.00292   0.00311   0.00334
     Eigenvalues ---    0.00608   0.00700   0.00892   0.01233   0.01294
     Eigenvalues ---    0.01628   0.01706   0.02001   0.02016   0.02784
     Eigenvalues ---    0.02923   0.03233   0.03500   0.03677   0.03840
     Eigenvalues ---    0.03876   0.04034   0.04190   0.04556   0.04574
     Eigenvalues ---    0.04598   0.04695   0.04727   0.04760   0.04775
     Eigenvalues ---    0.04799   0.04848   0.04858   0.04891   0.04927
     Eigenvalues ---    0.04991   0.05037   0.05083   0.05111   0.05419
     Eigenvalues ---    0.05610   0.05779   0.05851   0.06492   0.07873
     Eigenvalues ---    0.08159   0.09319   0.09723   0.12576   0.12630
     Eigenvalues ---    0.12847   0.12957   0.13113   0.13519   0.13692
     Eigenvalues ---    0.14152   0.14559   0.15149   0.15163   0.15644
     Eigenvalues ---    0.15807   0.16092   0.16155   0.17257   0.17693
     Eigenvalues ---    0.18219   0.19004   0.19433   0.19482   0.21238
     Eigenvalues ---    0.21365   0.23812   0.24745   0.27136   0.27590
     Eigenvalues ---    0.30245   0.30512   0.31215   0.31536   0.32013
     Eigenvalues ---    0.32142   0.33969   0.34354   0.34872   0.34967
     Eigenvalues ---    0.34983   0.35038   0.35170   0.35208   0.35304
     Eigenvalues ---    0.35318   0.35418   0.35695   0.36029   0.36124
     Eigenvalues ---    0.36168   0.36210   0.36816   0.37158   0.46630
     Eigenvalues ---    0.46896   0.47639   0.47836   0.49911   0.50362
     Eigenvalues ---    0.54963   0.55046   0.80341   0.81237
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-3.29279940D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.82D-04 SmlDif=  1.00D-05
 RMS Error=  0.1274489660D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.80571    0.19429
 Iteration  1 RMS(Cart)=  0.22847424 RMS(Int)=  0.02136688
 Iteration  2 RMS(Cart)=  0.06128506 RMS(Int)=  0.00199369
 Iteration  3 RMS(Cart)=  0.00218011 RMS(Int)=  0.00174851
 Iteration  4 RMS(Cart)=  0.00000313 RMS(Int)=  0.00174851
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00174851
 ITry= 1 IFail=0 DXMaxC= 9.45D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91946   0.00017  -0.00024  -0.00473  -0.00496   2.91450
    R2        2.85197   0.00033   0.00060   0.00526   0.00841   2.86037
    R3        2.78940   0.00053   0.00001  -0.00509  -0.00587   2.78353
    R4        2.05188  -0.00007   0.00007   0.00171   0.00178   2.05365
    R5        2.88073  -0.00011   0.00007   0.00222   0.00229   2.88302
    R6        2.88358  -0.00021  -0.00004  -0.00072  -0.00076   2.88282
    R7        2.05566   0.00000  -0.00001   0.00105   0.00104   2.05670
    R8        2.05246  -0.00009   0.00002   0.00013   0.00015   2.05261
    R9        2.05079  -0.00001   0.00000   0.00006   0.00005   2.05084
   R10        2.04745   0.00001  -0.00001  -0.00074  -0.00076   2.04669
   R11        2.05298  -0.00012   0.00004   0.00130   0.00134   2.05431
   R12        2.05411   0.00001  -0.00006  -0.00168  -0.00174   2.05237
   R13        2.04965  -0.00001   0.00000  -0.00011  -0.00011   2.04954
   R14        2.29864   0.00032   0.00028   0.00002   0.00310   2.30174
   R15        2.45076  -0.00021  -0.00004  -0.00172  -0.00176   2.44900
   R16        3.81005  -0.00021   0.00058  -0.01722  -0.01656   3.79349
   R17        1.90392   0.00007  -0.00008  -0.00016  -0.00024   1.90367
   R18        1.90805   0.00000   0.00008   0.00029   0.00036   1.90842
   R19        3.87617   0.00016  -0.00412   0.02177   0.01461   3.89078
   R20        3.88376  -0.00051   0.00180  -0.03372  -0.03031   3.85345
   R21        3.81337   0.00065  -0.00356   0.02877   0.02666   3.84003
   R22        4.64856   0.00028   0.00559  -0.04202  -0.03644   4.61212
   R23        2.05460   0.00035  -0.00002   0.00130   0.00128   2.05588
   R24        2.05238   0.00002  -0.00001  -0.00002  -0.00003   2.05235
   R25        2.04677   0.00017  -0.00001   0.00052   0.00050   2.04727
   R26        2.88183  -0.00012  -0.00002  -0.00077  -0.00079   2.88104
   R27        2.05079   0.00000   0.00000  -0.00009  -0.00009   2.05070
   R28        2.88432  -0.00039   0.00005  -0.00120  -0.00114   2.88318
   R29        2.91306   0.00041   0.00004   0.00377   0.00381   2.91687
   R30        2.05248   0.00010   0.00003   0.00104   0.00107   2.05355
   R31        2.05355   0.00001   0.00001  -0.00049  -0.00048   2.05307
   R32        2.04983  -0.00003   0.00000  -0.00022  -0.00022   2.04961
   R33        2.44968  -0.00027  -0.00015   0.00088   0.00073   2.45041
   R34        1.81696   0.00001   0.00002  -0.00018  -0.00016   1.81680
   R35        2.78329   0.00032  -0.00007   0.00408   0.00315   2.78644
   R36        2.85457   0.00008  -0.00040   0.00077  -0.00201   2.85255
   R37        2.05492  -0.00028  -0.00010  -0.00057  -0.00068   2.05425
   R38        1.90953  -0.00005  -0.00006   0.00004  -0.00003   1.90950
   R39        1.90477  -0.00029   0.00003  -0.00064  -0.00061   1.90415
   R40        2.29968  -0.00025  -0.00002  -0.00119  -0.00232   2.29736
   R41        1.81686   0.00002   0.00001  -0.00017  -0.00016   1.81670
    A1        2.00237   0.00021   0.00110   0.04904   0.05279   2.05516
    A2        1.96190   0.00004   0.00023   0.01159   0.01307   1.97497
    A3        1.89296  -0.00012  -0.00012  -0.01155  -0.01218   1.88079
    A4        1.87518  -0.00013   0.00004  -0.00521  -0.01111   1.86407
    A5        1.83823  -0.00010  -0.00068  -0.02983  -0.03040   1.80783
    A6        1.88628   0.00009  -0.00074  -0.02037  -0.02060   1.86568
    A7        1.97071  -0.00002  -0.00010   0.00139   0.00127   1.97198
    A8        1.96420   0.00010   0.00022   0.01570   0.01594   1.98014
    A9        1.80947   0.00000  -0.00010  -0.00395  -0.00401   1.80546
   A10        1.95043  -0.00008   0.00014  -0.00530  -0.00523   1.94520
   A11        1.86886   0.00003  -0.00003  -0.00217  -0.00224   1.86662
   A12        1.89029  -0.00003  -0.00017  -0.00702  -0.00720   1.88308
   A13        1.94275   0.00001  -0.00008   0.00038   0.00030   1.94305
   A14        1.90595   0.00000   0.00009  -0.00092  -0.00084   1.90511
   A15        1.95396  -0.00005   0.00002   0.00003   0.00005   1.95401
   A16        1.88255   0.00002  -0.00006  -0.00024  -0.00029   1.88226
   A17        1.89143   0.00003  -0.00001  -0.00001  -0.00003   1.89141
   A18        1.88498  -0.00001   0.00004   0.00077   0.00082   1.88580
   A19        1.96820  -0.00013  -0.00008   0.00370   0.00359   1.97178
   A20        1.94046   0.00002   0.00011   0.00734   0.00741   1.94787
   A21        1.91408   0.00007  -0.00005  -0.00346  -0.00352   1.91056
   A22        1.88321   0.00008   0.00014   0.00270   0.00279   1.88601
   A23        1.87795  -0.00001  -0.00021  -0.01381  -0.01403   1.86392
   A24        1.87661  -0.00002   0.00009   0.00294   0.00304   1.87965
   A25        2.13968   0.00011   0.00001  -0.00641  -0.01040   2.12928
   A26        2.01151  -0.00001   0.00003   0.00796   0.00972   2.02124
   A27        2.13171  -0.00011  -0.00006  -0.00228  -0.00062   2.13109
   A28        2.02194  -0.00008  -0.00174   0.00980  -0.00041   2.02154
   A29        1.91028   0.00012   0.00029  -0.00316   0.00159   1.91187
   A30        1.92434   0.00002   0.00043  -0.00258   0.00049   1.92483
   A31        1.97308  -0.00011  -0.00048  -0.00915  -0.02146   1.95162
   A32        1.85306   0.00003   0.00034   0.00341   0.00182   1.85488
   A33        1.98698  -0.00013   0.00158   0.01691   0.02305   2.01003
   A34        1.80949   0.00007  -0.00226  -0.00514  -0.00498   1.80451
   A35        1.40957   0.00022   0.00119  -0.00628  -0.00226   1.40731
   A36        2.86734  -0.00037  -0.00171   0.06861   0.06763   2.93497
   A37        1.60174  -0.00033   0.00235  -0.01063   0.00620   1.60794
   A38        1.75763   0.00007   0.00256  -0.08874  -0.08544   1.67219
   A39        1.79426  -0.00018  -0.00031  -0.00496  -0.00976   1.78450
   A40        2.82551  -0.00020   0.01444  -0.15265  -0.13895   2.68656
   A41        1.68166   0.00021  -0.00928   0.03318   0.02489   1.70655
   A42        1.40027   0.00014   0.00000   0.00417   0.00075   1.40102
   A43        1.64320   0.00027  -0.00026   0.01855   0.01780   1.66100
   A44        1.76731  -0.00002  -0.00526   0.12067   0.11591   1.88322
   A45        1.89222   0.00001   0.00001  -0.00089  -0.00088   1.89134
   A46        1.94164   0.00005   0.00012   0.00064   0.00076   1.94240
   A47        1.88191  -0.00001   0.00001   0.00087   0.00087   1.88278
   A48        1.95501  -0.00016   0.00002  -0.00155  -0.00153   1.95348
   A49        1.88491   0.00004  -0.00005   0.00049   0.00044   1.88535
   A50        1.90590   0.00007  -0.00011   0.00052   0.00041   1.90631
   A51        1.86635   0.00021   0.00001   0.00311   0.00312   1.86948
   A52        1.89025  -0.00026   0.00010  -0.00233  -0.00223   1.88802
   A53        1.81142  -0.00006  -0.00008  -0.00171  -0.00178   1.80964
   A54        1.94897   0.00004  -0.00005  -0.00041  -0.00046   1.94851
   A55        1.97213  -0.00023   0.00032  -0.00204  -0.00172   1.97041
   A56        1.96484   0.00028  -0.00030   0.00326   0.00295   1.96780
   A57        1.94066   0.00025  -0.00006   0.00239   0.00233   1.94299
   A58        1.97128  -0.00066  -0.00001  -0.00120  -0.00121   1.97007
   A59        1.91563  -0.00008   0.00005  -0.00221  -0.00216   1.91347
   A60        1.88453   0.00022  -0.00011   0.00206   0.00195   1.88648
   A61        1.87896  -0.00008   0.00001  -0.00228  -0.00227   1.87669
   A62        1.86913   0.00037   0.00012   0.00117   0.00128   1.87041
   A63        1.93164  -0.00014   0.00004  -0.00078  -0.00074   1.93090
   A64        1.97292  -0.00079  -0.00013  -0.00791  -0.00738   1.96554
   A65        2.02202   0.00048  -0.00028  -0.00373  -0.00351   2.01851
   A66        1.89281   0.00020   0.00016  -0.00041  -0.00052   1.89229
   A67        1.86783   0.00013  -0.00004   0.00199   0.00064   1.86847
   A68        1.87284   0.00030   0.00022   0.00818   0.00850   1.88134
   A69        1.82462  -0.00029   0.00013   0.00376   0.00411   1.82873
   A70        1.96488  -0.00007   0.00015   0.01066   0.01292   1.97780
   A71        1.78334   0.00027   0.00019   0.00384   0.00348   1.78682
   A72        2.00753   0.00007  -0.00090  -0.00563  -0.00725   2.00028
   A73        1.93171  -0.00036  -0.00009  -0.00597  -0.00641   1.92530
   A74        1.91340   0.00001  -0.00004   0.00138   0.00040   1.91381
   A75        1.85541   0.00007   0.00076  -0.00557  -0.00446   1.85096
   A76        2.01903   0.00002   0.00037  -0.00638  -0.00529   2.01374
   A77        2.13169  -0.00004  -0.00016   0.00109   0.00165   2.13334
   A78        2.13165   0.00002  -0.00019   0.00543   0.00380   2.13545
   A79        2.02379  -0.00018   0.00151  -0.01269  -0.00840   2.01539
   A80        1.93164   0.00000  -0.00003  -0.00069  -0.00071   1.93093
    D1       -1.35909   0.00016   0.00009   0.04778   0.04695  -1.31214
    D2        0.86908   0.00012   0.00038   0.05508   0.05459   0.92367
    D3        2.90772   0.00013   0.00023   0.05200   0.05134   2.95906
    D4        2.77475   0.00014  -0.00104   0.00645   0.00635   2.78110
    D5       -1.28026   0.00009  -0.00074   0.01375   0.01399  -1.26627
    D6        0.75838   0.00011  -0.00090   0.01068   0.01074   0.76912
    D7        0.69019   0.00008  -0.00018   0.03232   0.03205   0.72224
    D8        2.91836   0.00003   0.00012   0.03962   0.03969   2.95805
    D9       -1.32618   0.00005  -0.00004   0.03654   0.03644  -1.28974
   D10       -2.23208  -0.00020  -0.00691  -0.26579  -0.27355  -2.50563
   D11        0.93438  -0.00003  -0.00608  -0.23293  -0.23940   0.69498
   D12       -0.03692  -0.00009  -0.00578  -0.21943  -0.22524  -0.26216
   D13        3.12954   0.00007  -0.00495  -0.18656  -0.19109   2.93846
   D14        1.97095  -0.00009  -0.00693  -0.25917  -0.26681   1.70414
   D15       -1.14577   0.00007  -0.00610  -0.22630  -0.23265  -1.37843
   D16       -1.73982   0.00002   0.01172   0.29840   0.30925  -1.43057
   D17        0.29236   0.00014   0.01256   0.29919   0.31268   0.60504
   D18        2.30866   0.00018   0.00974   0.28550   0.29396   2.60261
   D19        2.32430  -0.00018   0.01011   0.23079   0.23909   2.56339
   D20       -1.92670  -0.00006   0.01094   0.23157   0.24253  -1.68417
   D21        0.08959  -0.00002   0.00812   0.21789   0.22380   0.31340
   D22        0.34863  -0.00005   0.01123   0.27767   0.28844   0.63707
   D23        2.38082   0.00008   0.01207   0.27846   0.29188   2.67269
   D24       -1.88608   0.00011   0.00924   0.26477   0.27315  -1.61292
   D25       -0.92122   0.00003   0.00041   0.02605   0.02645  -0.89477
   D26       -2.99782   0.00000   0.00048   0.02670   0.02716  -2.97066
   D27        1.19877   0.00004   0.00035   0.02632   0.02666   1.22543
   D28        3.12659  -0.00002   0.00007   0.00785   0.00794   3.13452
   D29        1.04998  -0.00006   0.00014   0.00850   0.00865   1.05863
   D30       -1.03661  -0.00001   0.00002   0.00812   0.00815  -1.02846
   D31        1.05931   0.00004   0.00022   0.02073   0.02096   1.08026
   D32       -1.01730   0.00000   0.00029   0.02138   0.02167  -0.99563
   D33       -3.10389   0.00004   0.00017   0.02101   0.02117  -3.08272
   D34        0.90063   0.00004   0.00072   0.05707   0.05779   0.95842
   D35       -1.21716   0.00002   0.00051   0.04561   0.04610  -1.17106
   D36        2.99301  -0.00001   0.00036   0.03962   0.03997   3.03298
   D37        3.13948   0.00003   0.00088   0.06763   0.06851  -3.07519
   D38        1.02169   0.00001   0.00067   0.05617   0.05682   1.07851
   D39       -1.05133  -0.00002   0.00052   0.05018   0.05070  -1.00064
   D40       -1.08923   0.00001   0.00082   0.05750   0.05834  -1.03089
   D41        3.07616  -0.00001   0.00061   0.04604   0.04665   3.12281
   D42        1.00314  -0.00004   0.00046   0.04004   0.04053   1.04367
   D43       -0.03733   0.00016   0.00042   0.10434   0.10512   0.06779
   D44        3.07770  -0.00002  -0.00047   0.06937   0.06895  -3.13653
   D45        3.11898  -0.00009  -0.00102  -0.04117  -0.04256   3.07642
   D46        0.00213   0.00007  -0.00019  -0.00840  -0.00822  -0.00608
   D47        0.06999  -0.00011   0.00361   0.02832   0.03075   0.10074
   D48       -1.75446   0.00007   0.00182   0.01811   0.02056  -1.73389
   D49       -2.78206   0.00005  -0.01080   0.18909   0.18089  -2.60117
   D50        1.72422   0.00013  -0.00610   0.07441   0.06871   1.79293
   D51       -0.08782   0.00006  -0.00670  -0.14724  -0.15251  -0.24034
   D52        2.78157  -0.00031  -0.00824  -0.07812  -0.08439   2.69718
   D53        1.07534  -0.00007  -0.01868   0.02228   0.00088   1.07621
   D54       -1.83071   0.00000  -0.01073  -0.05165  -0.06151  -1.89222
   D55       -2.28194   0.00010  -0.00804  -0.14933  -0.15558  -2.43751
   D56        0.58746  -0.00027  -0.00958  -0.08021  -0.08746   0.50000
   D57       -1.11877  -0.00004  -0.02002   0.02018  -0.00219  -1.12096
   D58        2.25836   0.00004  -0.01207  -0.05374  -0.06458   2.19379
   D59        1.99595   0.00007  -0.00783  -0.15831  -0.16576   1.83019
   D60       -1.41784  -0.00029  -0.00937  -0.08919  -0.09764  -1.51548
   D61       -3.12407  -0.00006  -0.01981   0.01120  -0.01237  -3.13645
   D62        0.25306   0.00002  -0.01186  -0.06273  -0.07476   0.17830
   D63       -0.82980  -0.00018  -0.01857   0.16050   0.14171  -0.68810
   D64       -2.90238   0.00011  -0.01865   0.16023   0.14101  -2.76137
   D65        1.37904  -0.00016  -0.01927   0.16705   0.14747   1.52651
   D66       -2.60189   0.00002  -0.02026   0.13701   0.11756  -2.48433
   D67        1.60872   0.00031  -0.02034   0.13673   0.11686   1.72558
   D68       -0.39304   0.00004  -0.02096   0.14356   0.12332  -0.26972
   D69        0.22185  -0.00018  -0.00532  -0.02083  -0.02614   0.19571
   D70       -1.85073   0.00011  -0.00539  -0.02110  -0.02684  -1.87757
   D71        2.43070  -0.00017  -0.00601  -0.01428  -0.02038   2.41032
   D72        1.97989  -0.00025  -0.01062   0.09890   0.08881   2.06870
   D73       -0.09269   0.00005  -0.01070   0.09862   0.08811  -0.00457
   D74       -2.09445  -0.00023  -0.01132   0.10545   0.09457  -1.99987
   D75        2.77213  -0.00014   0.00168   0.07599   0.07469   2.84682
   D76        1.63700  -0.00007   0.01237  -0.07835  -0.06189   1.57511
   D77       -0.13198   0.00017   0.00495  -0.00819  -0.00340  -0.13538
   D78       -1.74335  -0.00014   0.00436  -0.00833  -0.00351  -1.74685
   D79       -1.07515  -0.00005  -0.00047   0.00504   0.00457  -1.07058
   D80       -3.14001   0.00010  -0.00058   0.00619   0.00561  -3.13440
   D81        0.90697  -0.00012  -0.00039   0.00378   0.00339   0.91036
   D82        3.08709   0.00001  -0.00059   0.00682   0.00623   3.09332
   D83        1.02223   0.00017  -0.00069   0.00797   0.00727   1.02950
   D84       -1.21397  -0.00005  -0.00051   0.00556   0.00505  -1.20892
   D85        0.99995   0.00001  -0.00047   0.00684   0.00637   1.00632
   D86       -1.06491   0.00017  -0.00057   0.00799   0.00742  -1.05749
   D87        2.98208  -0.00006  -0.00038   0.00558   0.00519   2.98727
   D88       -3.08602  -0.00005  -0.00022  -0.01613  -0.01635  -3.10237
   D89        1.07533  -0.00005  -0.00003  -0.01971  -0.01974   1.05559
   D90       -1.00895  -0.00004  -0.00021  -0.01889  -0.01910  -1.02805
   D91       -1.03549   0.00007  -0.00017  -0.01402  -0.01419  -1.04968
   D92        3.12586   0.00008   0.00002  -0.01760  -0.01758   3.10828
   D93        1.04157   0.00008  -0.00016  -0.01678  -0.01694   1.02464
   D94        1.20460   0.00002  -0.00002  -0.01443  -0.01446   1.19014
   D95       -0.91724   0.00003   0.00017  -0.01801  -0.01785  -0.93509
   D96       -3.00152   0.00003  -0.00001  -0.01719  -0.01720  -3.01873
   D97       -0.75580  -0.00003  -0.00230  -0.00138  -0.00404  -0.75984
   D98       -2.92040   0.00007  -0.00190   0.00588   0.00435  -2.91605
   D99        1.31869   0.00000  -0.00200   0.00370   0.00168   1.32037
   D100      -2.77102  -0.00013  -0.00243  -0.00309  -0.00588  -2.77689
   D101       1.34757  -0.00004  -0.00203   0.00416   0.00251   1.35008
   D102      -0.69653  -0.00011  -0.00213   0.00199  -0.00016  -0.69668
   D103       1.28426  -0.00023  -0.00237  -0.00358  -0.00631   1.27795
   D104      -0.88034  -0.00013  -0.00197   0.00368   0.00208  -0.87826
   D105      -2.92443  -0.00021  -0.00208   0.00150  -0.00059  -2.92502
   D106      -3.09436  -0.00015  -0.00085  -0.00336  -0.00428  -3.09864
   D107       0.00450   0.00001  -0.00037   0.00045   0.00016   0.00466
   D108      -2.50744  -0.00004   0.00543   0.04917   0.05444  -2.45299
   D109      -0.52387   0.00003   0.00570   0.05656   0.06243  -0.46144
   D110       1.51736  -0.00009   0.00655   0.04706   0.05347   1.57083
   D111      -0.26055   0.00012   0.00493   0.04006   0.04500  -0.21554
   D112       1.72302   0.00019   0.00520   0.04744   0.05299   1.77600
   D113      -2.51894   0.00007   0.00605   0.03794   0.04403  -2.47491
   D114       1.68973  -0.00001   0.00516   0.04898   0.05390   1.74362
   D115      -2.60989   0.00006   0.00543   0.05636   0.06188  -2.54801
   D116      -0.56866  -0.00006   0.00629   0.04686   0.05292  -0.51574
   D117      -0.79399  -0.00041  -0.00084  -0.06280  -0.06357  -0.85756
   D118       2.39033  -0.00057  -0.00133  -0.06650  -0.06795   2.32237
   D119      -3.01222   0.00017  -0.00042  -0.05107  -0.05163  -3.06385
   D120       0.17210   0.00001  -0.00091  -0.05477  -0.05602   0.11608
   D121       1.28778  -0.00010  -0.00071  -0.06280  -0.06335   1.22443
   D122      -1.81109  -0.00025  -0.00120  -0.06649  -0.06773  -1.87882
   D123      -3.08547  -0.00034  -0.00413   0.03405   0.03010  -3.05537
   D124       0.01065  -0.00017  -0.00361   0.03782   0.03462   0.04527
         Item               Value     Threshold  Converged?
 Maximum Force            0.000788     0.000450     NO 
 RMS     Force            0.000177     0.000300     YES
 Maximum Displacement     0.945224     0.001800     NO 
 RMS     Displacement     0.280078     0.001200     NO 
 Predicted change in Energy=-1.969046D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 06:27:13 2021, MaxMem=  4294967296 cpu:        22.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.841614   -0.827049    0.235003
      2          6           0       -4.198578   -0.902354   -0.494124
      3          6           0       -5.376958   -1.084696    0.457563
      4          1           0       -5.209916   -1.914047    1.138807
      5          1           0       -6.270045   -1.302748   -0.119183
      6          1           0       -5.565441   -0.193887    1.044042
      7          6           0       -4.434565    0.255599   -1.458837
      8          1           0       -3.639127    0.366328   -2.191499
      9          1           0       -4.541058    1.199464   -0.932222
     10          1           0       -5.350107    0.082697   -2.013975
     11          6           0       -2.503407    0.455669    0.963956
     12          8           0       -1.369249    0.898465    0.998801
     13          7           0       -1.696563   -1.134772   -0.638973
     14          1           0       -1.588827   -2.133556   -0.714074
     15          1           0       -1.870002   -0.797615   -1.574987
     16         29           0       -0.002826   -0.111786   -0.069872
     17          1           0        3.815281   -2.065895   -1.484758
     18          1           0        4.896798   -2.932497    0.561844
     19          1           0        5.421497   -1.306638    0.981282
     20          6           0        5.146280   -1.955465    0.158502
     21          6           0        3.992833   -1.382333   -0.657233
     22          1           0        4.565131    0.701974   -0.450550
     23          6           0        4.338613   -0.013762   -1.236241
     24          1           0        3.542183    0.399000   -1.849163
     25          8           0        3.484439   -0.157466    1.967380
     26          6           0        2.654391   -1.384236    0.111592
     27          1           0        6.014229   -2.071431   -0.482464
     28          7           0        1.485708   -1.308448   -0.784311
     29          6           0        2.492231   -0.294941    1.143942
     30          8           0        1.484098    0.379626    1.225049
     31          1           0        3.293990    0.525917    2.616247
     32          1           0        5.217551   -0.096136   -1.866362
     33         17           0        0.071122    1.465766   -1.930659
     34          1           0       -4.120275   -1.815698   -1.080807
     35          1           0       -2.847019   -1.574861    1.023525
     36          8           0       -3.481255    1.015384    1.604292
     37          1           0       -3.172743    1.788456    2.085321
     38          1           0        2.582456   -2.311912    0.673679
     39          1           0        1.735950   -0.849859   -1.649247
     40          1           0        1.191543   -2.238467   -1.037015
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542287   0.000000
     3  C    2.558102   1.525626   0.000000
     4  H    2.758130   2.170896   1.086195   0.000000
     5  H    3.479350   2.142865   1.085259   1.755020   0.000000
     6  H    2.911129   2.176280   1.083062   1.759070   1.754746
     7  C    2.564901   1.525522   2.521326   3.472217   2.755378
     8  H    2.819236   2.191716   3.484689   4.331100   3.741930
     9  H    2.890896   2.174134   2.801360   3.798747   3.148253
    10  H    3.489711   2.146227   2.733501   3.734525   2.521108
    11  C    1.513645   2.616071   3.299462   3.601571   4.295670
    12  O    2.393458   3.671087   4.504176   4.762410   5.487534
    13  N    1.472980   2.516958   3.840600   4.013904   4.605989
    14  H    2.043815   2.893966   4.101558   4.073529   4.791444
    15  H    2.054498   2.569339   4.063548   4.445912   4.662071
    16  Cu   2.943342   4.290609   5.486897   5.641173   6.379565
    17  H    6.986170   8.158255   9.446302   9.400018  10.205929
    18  H    8.026379   9.378829  10.439124  10.174272  11.305674
    19  H    8.310592   9.740951  10.813426  10.649916  11.743219
    20  C    8.067566   9.426629  10.563437  10.402572  11.438340
    21  C    6.914774   8.207083   9.440570   9.391437  10.277281
    22  H    7.593930   8.909454  10.142091  10.243104  11.024054
    23  C    7.374392   8.615334   9.920091  10.021295  10.744903
    24  H    6.826405   7.965491   9.331314   9.532964  10.107849
    25  O    6.593058   8.102013   9.036795   8.908644  10.040686
    26  C    5.525555   6.896542   8.044377   7.948786   8.927792
    27  H    8.971577  10.279509  11.472421  11.341725  12.313661
    28  N    4.471740   5.706157   6.977714   6.992604   7.784223
    29  C    5.436838   6.915138   7.938449   7.870489   8.910030
    30  O    4.598700   6.073866   7.057434   7.076596   8.047614
    31  H    6.719113   8.237290   9.079611   8.969542  10.114216
    32  H    8.360628   9.549686  10.891350  11.003086  11.682183
    33  Cl   4.293149   5.089397   6.472251   6.980983   7.152379
    34  H    2.084168   1.088359   2.116648   2.474606   2.410259
    35  H    1.086747   2.140616   2.638402   2.389900   3.618968
    36  O    2.382992   2.931829   3.052706   3.433149   4.015153
    37  H    3.220899   3.866049   3.970285   4.330646   4.899864
    38  H    5.640726   7.023749   8.056367   7.816374   8.945044
    39  H    4.950253   6.046130   7.422079   7.559815   8.163465
    40  H    4.458305   5.579725   6.834483   6.768909   7.575835
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.783042   0.000000
     8  H    3.807001   1.087095   0.000000
     9  H    2.626101   1.086068   1.758799   0.000000
    10  H    3.078041   1.084569   1.743391   1.752689   0.000000
    11  C    3.131196   3.104726   3.354808   2.881101   4.136530
    12  O    4.336278   3.981134   3.951396   3.725563   5.058609
    13  N    4.322733   3.178359   2.904685   3.691314   4.089162
    14  H    4.760961   3.789586   3.554706   4.457833   4.555079
    15  H    4.569472   2.774840   2.205596   3.396471   3.616461
    16  Cu   5.673643   4.658810   4.237049   4.801934   5.693046
    17  H    9.894301   8.570296   7.872954   8.988674   9.428725
    18  H   10.825477  10.065856   9.556421  10.410498  10.987507
    19  H   11.043322  10.273107   9.744756  10.449619  11.266289
    20  C   10.891662   9.964797   9.385979  10.246354  10.910907
    21  C    9.780969   8.622438   7.978635   8.920123   9.553931
    22  H   10.279342   9.066997   8.393654   9.132480  10.056826
    23  C   10.164764   8.780135   8.043714   8.967324   9.720364
    24  H    9.574496   7.987580   7.189540   8.174369   8.899440
    25  O    9.096934   8.638300   8.265340   8.640460   9.693198
    26  C    8.357753   7.443696   6.926549   7.716187   8.410822
    27  H   11.829799  10.749218  10.102017  11.059616  11.667645
    28  N    7.369112   6.160427   5.572162   6.529426   7.083482
    29  C    8.058925   7.420112   7.011134   7.484040   8.462702
    30  O    7.075146   6.499939   6.157956   6.452012   7.568739
    31  H    9.026598   8.741279   8.438484   8.627472   9.816100
    32  H   11.169285   9.667116   8.874702   9.888460  10.570202
    33  Cl   6.585905   4.689172   3.878499   4.726520   5.595493
    34  H    3.038710   2.128840   2.495271   3.048005   2.446874
    35  H    3.049152   3.468863   3.838233   3.793625   4.270756
    36  O    2.473873   3.296791   3.854118   2.755171   4.177842
    37  H    3.277034   4.062377   4.531132   3.365228   4.945175
    38  H    8.426828   7.770349   7.354612   8.102662   8.711096
    39  H    7.809892   6.271647   5.537563   6.641888   7.156458
    40  H    7.359887   6.168581   5.608312   6.685287   7.009667
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.218030   0.000000
    13  N    2.397891   2.631253   0.000000
    14  H    3.218124   3.489313   1.007381   0.000000
    15  H    2.901405   3.122791   1.009890   1.613992   0.000000
    16  Cu   2.764725   2.007431   2.058913   2.649141   2.494409
    17  H    7.230512   6.467986   5.653563   5.459205   5.825729
    18  H    8.148890   7.357347   6.938746   6.658049   7.410355
    19  H    8.118506   7.139819   7.302161   7.259660   7.743357
    20  C    8.061019   7.162620   6.937867   6.793730   7.319413
    21  C    6.943172   6.057756   5.694809   5.632273   5.962969
    22  H    7.212886   6.111963   6.528243   6.780920   6.702542
    23  C    7.202394   6.197359   6.167394   6.316703   6.267063
    24  H    6.668284   5.699345   5.591197   5.833484   5.549667
    25  O    6.102221   5.060773   5.881411   6.069033   6.451992
    26  C    5.542081   4.710366   4.422260   4.387266   4.864032
    27  H    9.001583   8.095071   7.769050   7.606837   8.060850
    28  N    4.699104   4.025013   3.190319   3.184101   3.485241
    29  C    5.054919   4.044294   4.629265   4.846417   5.164720
    30  O    3.996768   2.908947   3.985547   4.418048   4.525051
    31  H    6.028667   4.949821   6.185465   6.481184   6.781224
    32  H    8.241867   7.251505   7.098607   7.197612   7.128139
    33  Cl   4.003410   3.313342   3.399406   4.146158   3.002892
    34  H    3.457517   4.388575   2.556024   2.577549   2.518817
    35  H    2.060260   2.881277   2.069088   2.216853   2.882870
    36  O    1.295955   2.200195   3.583369   4.344183   3.998865
    37  H    1.865957   2.285870   4.259830   5.072236   4.667200
    38  H    5.797393   5.101784   4.628036   4.399690   5.212866
    39  H    5.148337   4.439713   3.589425   3.684639   3.607094
    40  H    4.991483   4.532388   3.117328   2.801027   3.426153
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.516458   0.000000
    18  H    5.688743   2.471691   0.000000
    19  H    5.652953   3.039367   1.759163   0.000000
    20  C    5.473993   2.117559   1.086056   1.083369   0.000000
    21  C    4.233743   1.087925   2.169403   2.175211   1.524579
    22  H    4.655466   3.048436   3.787390   2.611135   2.787590
    23  C    4.496457   2.132344   3.473283   2.785960   2.523459
    24  H    3.999234   2.506608   4.329759   3.801636   3.485305
    25  O    4.038998   3.958385   3.416297   2.458694   3.044101
    26  C    2.951756   2.088219   2.761925   2.901596   2.556953
    27  H    6.341561   2.416608   1.755182   1.754649   1.085183
    28  N    2.039156   2.547796   4.010637   4.313671   3.835012
    29  C    2.780683   3.434647   3.616280   3.103319   3.282134
    30  O    2.032056   4.331055   4.801720   4.290223   4.472331
    31  H    4.300105   4.879291   4.330149   3.249254   3.953320
    32  H    5.520866   2.447842   3.747534   3.100965   2.749956
    33  Cl   2.440629   5.166255   6.988880   6.692693   6.467352
    34  H    4.569321   7.949769   9.233264   9.775315   9.350105
    35  H    3.380168   7.135744   7.875471   8.272974   8.048972
    36  O    4.021542   8.501526   9.320099   9.221655   9.238539
    37  H    4.278335   8.742653   9.472375   9.201058   9.323932
    38  H    3.475214   2.497845   2.398711   3.027433   2.639252
    39  H    2.462219   2.414419   4.383751   4.550999   4.015056
    40  H    2.623863   2.667257   4.094746   4.778529   4.141171
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171308   0.000000
    23  C    1.525713   1.086691   0.000000
    24  H    2.190189   1.759072   1.086438   0.000000
    25  O    2.940639   2.784406   3.318652   3.857329   0.000000
    26  C    1.543542   2.884303   2.555672   2.795114   2.374425
    27  H    2.142765   3.129326   2.758600   3.752587   4.008096
    28  N    2.511431   3.692702   3.165363   2.877218   3.590472
    29  C    2.584272   2.798778   3.025469   3.246942   1.296699
    30  O    3.597393   3.521975   3.789586   3.699577   2.200202
    31  H    3.852982   3.324461   4.027922   4.474103   0.961412
    32  H    2.148541   1.751329   1.084605   1.747087   4.207733
    33  Cl   5.011298   4.792726   4.569760   3.632203   5.429579
    34  H    8.135709   9.064888   8.650083   8.013023   8.358999
    35  H    7.045963   7.892836   7.692652   7.278075   6.556466
    36  O    8.168570   8.310531   8.383204   7.850794   7.073069
    37  H    8.301867   8.214974   8.408403   7.905757   6.936757
    38  H    2.150490   3.778677   3.466032   3.825553   2.669995
    39  H    2.522131   3.442286   2.764686   2.205016   4.076348
    40  H    2.953715   4.513450   3.859152   3.625097   4.314432
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480467   0.000000
    28  N    1.474519   4.602256   0.000000
    29  C    1.509505   4.266800   2.399676   0.000000
    30  O    2.391774   5.426359   2.624333   1.215710   0.000000
    31  H    3.214198   4.873185   4.265979   1.866630   2.287475
    32  H    3.484435   2.540012   4.070281   4.065565   4.870507
    33  Cl   4.355064   7.066085   3.318348   4.291274   3.624182
    34  H    6.892321  10.155372   5.636689   7.140549   6.445574
    35  H    5.579738   9.002017   4.702315   5.491838   4.755966
    36  O    6.755182  10.200353   5.981332   6.132814   5.020234
    37  H    6.922216  10.290418   6.287032   6.108901   4.940753
    38  H    1.087060   3.629265   2.082194   2.073032   2.958847
    39  H    2.056611   4.599706   1.010465   2.946490   3.136342
    40  H    2.046689   4.857338   1.007634   3.197758   3.472309
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.917400   0.000000
    33  Cl   5.651951   5.378606   0.000000
    34  H    8.609454   9.527276   5.390554   0.000000
    35  H    6.682966   8.693409   5.146665   2.471314   0.000000
    36  O    6.867866   9.431338   5.031709   3.953875   2.729270
    37  H    6.610184   9.463853   5.172513   4.890001   3.541950
    38  H    3.511855   4.278457   5.230701   6.946298   5.490431
    39  H    4.744965   3.568863   2.865827   5.962495   5.354712
    40  H    5.040677   4.635314   3.971811   5.328796   4.582159
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961358   0.000000
    38  H    6.978935   7.206114   0.000000
    39  H    6.425253   6.708426   2.872309   0.000000
    40  H    6.276869   6.709104   2.206016   1.612277   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.13D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.745617    0.444189    0.774681
      2          6           0       -4.092920   -0.236597    1.090836
      3          6           0       -5.248468    0.753084    1.203873
      4          1           0       -5.008311    1.564747    1.884568
      5          1           0       -6.120854    0.238855    1.594129
      6          1           0       -5.511871    1.179457    0.243744
      7          6           0       -4.431019   -1.383148    0.143034
      8          1           0       -3.650167   -2.137931    0.094584
      9          1           0       -4.617502   -1.026379   -0.865671
     10          1           0       -5.329630   -1.883530    0.487136
     11          6           0       -2.517902    0.933532   -0.639466
     12          8           0       -1.426308    0.870899   -1.176213
     13          7           0       -1.580579   -0.383395    1.131695
     14          1           0       -1.386869   -0.286060    2.115473
     15          1           0       -1.785133   -1.360462    0.978804
     16         29           0        0.019640   -0.030509   -0.114857
     17          1           0        3.988916   -1.152729    1.724670
     18          1           0        5.147041    0.993593    2.126298
     19          1           0        5.529958    1.115340    0.413638
     20          6           0        5.309789    0.422564    1.216927
     21          6           0        4.108790   -0.459568    0.894767
     22          1           0        4.498808   -0.627664   -1.234601
     23          6           0        4.333055   -1.273183   -0.376270
     24          1           0        3.502180   -1.934142   -0.606760
     25          8           0        3.503258    1.921490   -0.721169
     26          6           0        2.777644    0.321605    0.876250
     27          1           0        6.182780   -0.203905    1.368733
     28          7           0        1.604362   -0.552951    1.057264
     29          6           0        2.524469    1.152135   -0.358549
     30          8           0        1.461879    1.132941   -0.948874
     31          1           0        3.256047    2.445301   -1.488516
     32          1           0        5.214110   -1.894994   -0.260243
     33         17           0       -0.048499   -2.137686   -1.344423
     34          1           0       -3.937329   -0.657304    2.082462
     35          1           0       -2.684034    1.350413    1.371325
     36          8           0       -3.538847    1.484382   -1.217162
     37          1           0       -3.297208    1.818504   -2.085599
     38          1           0        2.787925    1.037234    1.694460
     39          1           0        1.811557   -1.488617    0.736891
     40          1           0        1.391241   -0.635282    2.038655
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7082063      0.1635849      0.1571647
 Leave Link  202 at Fri Jul 30 06:27:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2149.4236833131 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2770
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.10D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     171
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    370.736 Ang**2
 GePol: Cavity volume                                =    400.681 Ang**3
 Leave Link  301 at Fri Jul 30 06:27:13 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.14D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   584   584   584   584   584 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 06:27:16 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 06:27:16 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997529    0.070218   -0.000339    0.002277 Ang=   8.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75467977293    
 Leave Link  401 at Fri Jul 30 06:27:23 2021, MaxMem=  4294967296 cpu:       107.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23018700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.55D-15 for   2758.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.69D-15 for   2395   1052.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.33D-15 for   2758.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.09D-14 for   2503   2461.
 E= -2904.88007245735    
 DIIS: error= 1.00D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.88007245735     IErMin= 1 ErrMin= 1.00D-02
 ErrMax= 1.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-01 BMatP= 5.92D-01
 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.95D-03 MaxDP=1.83D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.77D-03    CP:  9.21D-01
 E= -2903.57340592446     Delta-E=        1.306666532896 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.66D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2904.88007245735     IErMin= 1 ErrMin= 1.00D-02
 ErrMax= 7.66D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D+01 BMatP= 5.92D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D+00 0.372D-01
 Coeff:      0.963D+00 0.372D-01
 Gap=     0.490 Goal=   None    Shift=    0.000
 Gap=     0.381 Goal=   None    Shift=    0.000
 RMSDP=2.22D-02 MaxDP=6.12D+00 DE= 1.31D+00 OVMax= 1.95D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.79D-03    CP:  8.68D-01  5.84D-01
 E= -2905.08834536827     Delta-E=       -1.514939443813 Rises=F Damp=F
 DIIS: error= 5.91D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.08834536827     IErMin= 3 ErrMin= 5.91D-03
 ErrMax= 5.91D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-02 BMatP= 5.92D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-01 0.489D-01 0.985D+00
 Coeff:     -0.339D-01 0.489D-01 0.985D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.61D-04 MaxDP=1.42D-01 DE=-1.51D+00 OVMax= 1.73D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.20D-04    CP:  8.52D-01  6.11D-01  9.91D-01
 E= -2905.09749515210     Delta-E=       -0.009149783828 Rises=F Damp=F
 DIIS: error= 3.16D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.09749515210     IErMin= 4 ErrMin= 3.16D-03
 ErrMax= 3.16D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-02 BMatP= 7.55D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-01 0.103D-01 0.439D+00 0.603D+00
 Coeff:     -0.517D-01 0.103D-01 0.439D+00 0.603D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.19D-04 MaxDP=2.57D-02 DE=-9.15D-03 OVMax= 9.92D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.06D-04    CP:  8.54D-01  6.15D-01  9.96D-01  9.86D-01
 E= -2905.09994070619     Delta-E=       -0.002445554089 Rises=F Damp=F
 DIIS: error= 5.45D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09994070619     IErMin= 5 ErrMin= 5.45D-04
 ErrMax= 5.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-03 BMatP= 2.51D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-01-0.201D-02 0.104D+00 0.232D+00 0.682D+00
 Coeff:     -0.164D-01-0.201D-02 0.104D+00 0.232D+00 0.682D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.22D-05 MaxDP=8.98D-03 DE=-2.45D-03 OVMax= 4.40D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.62D-05    CP:  8.55D-01  6.15D-01  9.98D-01  1.00D+00  9.32D-01
 E= -2905.10022752373     Delta-E=       -0.000286817538 Rises=F Damp=F
 DIIS: error= 2.93D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10022752373     IErMin= 6 ErrMin= 2.93D-04
 ErrMax= 2.93D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-04 BMatP= 1.53D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-02-0.139D-02 0.485D-02 0.274D-01 0.273D+00 0.699D+00
 Coeff:     -0.301D-02-0.139D-02 0.485D-02 0.274D-01 0.273D+00 0.699D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.80D-05 MaxDP=9.06D-03 DE=-2.87D-04 OVMax= 2.14D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  8.56D-01  6.15D-01  1.00D+00  9.83D-01  9.88D-01
                    CP:  1.22D+00
 E= -2905.10028804903     Delta-E=       -0.000060525309 Rises=F Damp=F
 DIIS: error= 3.00D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10028804903     IErMin= 6 ErrMin= 2.93D-04
 ErrMax= 3.00D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-05 BMatP= 1.87D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-02-0.720D-04-0.142D-01-0.238D-01 0.225D-02 0.273D+00
 Coeff-Com:  0.762D+00
 Coeff:      0.100D-02-0.720D-04-0.142D-01-0.238D-01 0.225D-02 0.273D+00
 Coeff:      0.762D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.23D-05 MaxDP=4.90D-03 DE=-6.05D-05 OVMax= 2.33D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  8.56D-01  6.16D-01  1.00D+00  9.89D-01  1.01D+00
                    CP:  1.32D+00  1.02D+00
 E= -2905.10032038319     Delta-E=       -0.000032334158 Rises=F Damp=F
 DIIS: error= 2.70D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10032038319     IErMin= 8 ErrMin= 2.70D-04
 ErrMax= 2.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-05 BMatP= 4.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-03 0.903D-04-0.393D-02-0.362D-02-0.312D-01-0.686D-01
 Coeff-Com:  0.957D-01 0.101D+01
 Coeff:      0.675D-03 0.903D-04-0.393D-02-0.362D-02-0.312D-01-0.686D-01
 Coeff:      0.957D-01 0.101D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=2.95D-03 DE=-3.23D-05 OVMax= 3.06D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  8.56D-01  6.16D-01  1.00D+00  9.92D-01  1.00D+00
                    CP:  1.34D+00  1.16D+00  1.67D+00
 E= -2905.10034919216     Delta-E=       -0.000028808970 Rises=F Damp=F
 DIIS: error= 2.42D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10034919216     IErMin= 9 ErrMin= 2.42D-04
 ErrMax= 2.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-05 BMatP= 1.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.568D-03 0.368D-04 0.972D-02 0.133D-01-0.108D-01-0.191D+00
 Coeff-Com: -0.481D+00 0.843D-01 0.158D+01
 Coeff:     -0.568D-03 0.368D-04 0.972D-02 0.133D-01-0.108D-01-0.191D+00
 Coeff:     -0.481D+00 0.843D-01 0.158D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=4.46D-03 DE=-2.88D-05 OVMax= 6.61D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.77D-06    CP:  8.56D-01  6.16D-01  1.00D+00  9.90D-01  9.79D-01
                    CP:  1.39D+00  1.42D+00  2.87D+00  2.60D+00
 E= -2905.10039571181     Delta-E=       -0.000046519651 Rises=F Damp=F
 DIIS: error= 1.87D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10039571181     IErMin=10 ErrMin= 1.87D-04
 ErrMax= 1.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.83D-06 BMatP= 1.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-03-0.470D-04 0.625D-02-0.653D-03 0.245D-01 0.775D-01
 Coeff-Com: -0.128D+00-0.124D+01 0.164D+00 0.210D+01
 Coeff:     -0.804D-03-0.470D-04 0.625D-02-0.653D-03 0.245D-01 0.775D-01
 Coeff:     -0.128D+00-0.124D+01 0.164D+00 0.210D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.41D-05 MaxDP=7.99D-03 DE=-4.65D-05 OVMax= 1.19D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.47D-05    CP:  8.56D-01  6.16D-01  1.00D+00  9.87D-01  9.48D-01
                    CP:  1.43D+00  1.80D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2905.10045582517     Delta-E=       -0.000060113352 Rises=F Damp=F
 DIIS: error= 8.39D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10045582517     IErMin=11 ErrMin= 8.39D-05
 ErrMax= 8.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-06 BMatP= 8.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-05-0.466D-04-0.471D-02-0.357D-02 0.295D-01 0.148D+00
 Coeff-Com:  0.216D+00-0.525D+00-0.944D+00 0.878D+00 0.121D+01
 Coeff:     -0.863D-05-0.466D-04-0.471D-02-0.357D-02 0.295D-01 0.148D+00
 Coeff:      0.216D+00-0.525D+00-0.944D+00 0.878D+00 0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.03D-05 MaxDP=6.70D-03 DE=-6.01D-05 OVMax= 8.49D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  8.56D-01  6.17D-01  1.01D+00  9.89D-01  9.17D-01
                    CP:  1.42D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2905.10047757468     Delta-E=       -0.000021749511 Rises=F Damp=F
 DIIS: error= 4.68D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10047757468     IErMin=12 ErrMin= 4.68D-05
 ErrMax= 4.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-06 BMatP= 4.33D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-03-0.134D-04-0.539D-02-0.457D-03 0.131D-01 0.628D-01
 Coeff-Com:  0.163D+00 0.100D+00-0.579D+00-0.170D+00 0.581D+00 0.834D+00
 Coeff:      0.273D-03-0.134D-04-0.539D-02-0.457D-03 0.131D-01 0.628D-01
 Coeff:      0.163D+00 0.100D+00-0.579D+00-0.170D+00 0.581D+00 0.834D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.48D-03 DE=-2.17D-05 OVMax= 3.11D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  8.56D-01  6.17D-01  1.01D+00  9.90D-01  9.05D-01
                    CP:  1.42D+00  2.12D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.53D+00
 E= -2905.10048123137     Delta-E=       -0.000003656699 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10048123137     IErMin=13 ErrMin= 3.22D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-07 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.747D-04 0.571D-05-0.638D-03 0.514D-03-0.112D-02-0.747D-02
 Coeff-Com:  0.127D-02 0.857D-01 0.332D-01-0.151D+00-0.124D+00 0.183D+00
 Coeff-Com:  0.981D+00
 Coeff:      0.747D-04 0.571D-05-0.638D-03 0.514D-03-0.112D-02-0.747D-02
 Coeff:      0.127D-02 0.857D-01 0.332D-01-0.151D+00-0.124D+00 0.183D+00
 Coeff:      0.981D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.49D-06 MaxDP=7.69D-04 DE=-3.66D-06 OVMax= 9.90D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  8.56D-01  6.17D-01  1.01D+00  9.92D-01  9.02D-01
                    CP:  1.41D+00  2.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.20D+00  1.70D+00  1.27D+00
 E= -2905.10048201611     Delta-E=       -0.000000784731 Rises=F Damp=F
 DIIS: error= 2.80D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10048201611     IErMin=14 ErrMin= 2.80D-05
 ErrMax= 2.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-07 BMatP= 3.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-04 0.102D-04 0.121D-02 0.241D-04-0.323D-02-0.157D-01
 Coeff-Com: -0.444D-01-0.288D-01 0.170D+00 0.321D-01-0.214D+00-0.196D+00
 Coeff-Com:  0.448D+00 0.851D+00
 Coeff:     -0.493D-04 0.102D-04 0.121D-02 0.241D-04-0.323D-02-0.157D-01
 Coeff:     -0.444D-01-0.288D-01 0.170D+00 0.321D-01-0.214D+00-0.196D+00
 Coeff:      0.448D+00 0.851D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=5.12D-04 DE=-7.85D-07 OVMax= 5.59D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.28D-07    CP:  8.55D-01  6.17D-01  1.01D+00  9.93D-01  9.00D-01
                    CP:  1.41D+00  2.15D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.25D+00  1.79D+00  1.49D+00  1.41D+00
 E= -2905.10048243752     Delta-E=       -0.000000421417 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10048243752     IErMin=15 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-07 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-05-0.350D-05-0.300D-03-0.106D-03 0.228D-02 0.955D-02
 Coeff-Com:  0.146D-01-0.179D-01-0.779D-01 0.414D-01 0.124D+00 0.437D-02
 Coeff-Com: -0.511D+00-0.312D+00 0.172D+01
 Coeff:     -0.500D-05-0.350D-05-0.300D-03-0.106D-03 0.228D-02 0.955D-02
 Coeff:      0.146D-01-0.179D-01-0.779D-01 0.414D-01 0.124D+00 0.437D-02
 Coeff:     -0.511D+00-0.312D+00 0.172D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=3.84D-04 DE=-4.21D-07 OVMax= 5.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.09D-07    CP:  8.55D-01  6.17D-01  1.01D+00  9.93D-01  8.98D-01
                    CP:  1.41D+00  2.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  1.87D+00  1.69D+00  2.01D+00  2.15D+00
 E= -2905.10048292128     Delta-E=       -0.000000483757 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10048292128     IErMin=16 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.90D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-04-0.160D-04-0.112D-02-0.417D-04 0.173D-02 0.134D-01
 Coeff-Com:  0.454D-01 0.536D-01-0.165D+00-0.612D-01 0.213D+00 0.211D+00
 Coeff-Com: -0.563D+00-0.108D+01 0.324D+00 0.201D+01
 Coeff:      0.549D-04-0.160D-04-0.112D-02-0.417D-04 0.173D-02 0.134D-01
 Coeff:      0.454D-01 0.536D-01-0.165D+00-0.612D-01 0.213D+00 0.211D+00
 Coeff:     -0.563D+00-0.108D+01 0.324D+00 0.201D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=6.13D-04 DE=-4.84D-07 OVMax= 1.02D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  8.55D-01  6.17D-01  1.01D+00  9.94D-01  8.96D-01
                    CP:  1.40D+00  2.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.98D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00
 E= -2905.10048357228     Delta-E=       -0.000000651004 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10048357228     IErMin=17 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-08 BMatP= 9.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.837D-05-0.461D-05-0.198D-04 0.401D-03-0.168D-02-0.614D-02
 Coeff-Com:  0.212D-02 0.563D-01 0.274D-02-0.800D-01-0.516D-02 0.791D-01
 Coeff-Com:  0.865D-01-0.248D+00-0.890D+00 0.698D+00 0.131D+01
 Coeff:      0.837D-05-0.461D-05-0.198D-04 0.401D-03-0.168D-02-0.614D-02
 Coeff:      0.212D-02 0.563D-01 0.274D-02-0.800D-01-0.516D-02 0.791D-01
 Coeff:      0.865D-01-0.248D+00-0.890D+00 0.698D+00 0.131D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=4.22D-04 DE=-6.51D-07 OVMax= 8.18D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  8.55D-01  6.17D-01  1.01D+00  9.94D-01  8.94D-01
                    CP:  1.40D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  2.07D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00
 E= -2905.10048382541     Delta-E=       -0.000000253121 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10048382541     IErMin=18 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-08 BMatP= 3.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-05 0.337D-05 0.287D-03-0.847D-04-0.125D-02-0.433D-02
 Coeff-Com: -0.919D-02-0.105D-02 0.390D-01-0.693D-02-0.547D-01-0.283D-01
 Coeff-Com:  0.231D+00 0.287D+00-0.346D+00-0.558D+00 0.379D+00 0.107D+01
 Coeff:     -0.805D-05 0.337D-05 0.287D-03-0.847D-04-0.125D-02-0.433D-02
 Coeff:     -0.919D-02-0.105D-02 0.390D-01-0.693D-02-0.547D-01-0.283D-01
 Coeff:      0.231D+00 0.287D+00-0.346D+00-0.558D+00 0.379D+00 0.107D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=2.30D-04 DE=-2.53D-07 OVMax= 2.90D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.42D-07    CP:  8.55D-01  6.17D-01  1.01D+00  9.94D-01  8.93D-01
                    CP:  1.40D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  2.08D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00  1.30D+00
 E= -2905.10048385492     Delta-E=       -0.000000029517 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10048385492     IErMin=19 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.452D-05 0.112D-05 0.789D-04-0.228D-04-0.611D-04-0.702D-03
 Coeff-Com: -0.298D-02-0.479D-02 0.848D-02 0.467D-02-0.919D-02-0.129D-01
 Coeff-Com:  0.390D-01 0.955D-01 0.663D-01-0.253D+00-0.993D-01 0.261D+00
 Coeff-Com:  0.908D+00
 Coeff:     -0.452D-05 0.112D-05 0.789D-04-0.228D-04-0.611D-04-0.702D-03
 Coeff:     -0.298D-02-0.479D-02 0.848D-02 0.467D-02-0.919D-02-0.129D-01
 Coeff:      0.390D-01 0.955D-01 0.663D-01-0.253D+00-0.993D-01 0.261D+00
 Coeff:      0.908D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.26D-07 MaxDP=7.46D-05 DE=-2.95D-08 OVMax= 4.84D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  8.55D-01  6.17D-01  1.01D+00  9.94D-01  8.93D-01
                    CP:  1.40D+00  2.20D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  2.09D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00  1.35D+00  1.30D+00
 E= -2905.10048385688     Delta-E=       -0.000000001958 Rises=F Damp=F
 DIIS: error= 8.27D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385688     IErMin=20 ErrMin= 8.27D-07
 ErrMax= 8.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.91D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05-0.597D-06-0.520D-04-0.813D-05 0.288D-03 0.112D-02
 Coeff-Com:  0.187D-02-0.218D-02-0.811D-02 0.452D-02 0.115D-01 0.292D-02
 Coeff-Com: -0.498D-01-0.432D-01 0.117D+00 0.545D-01-0.125D+00-0.175D+00
 Coeff-Com:  0.276D+00 0.933D+00
 Coeff:      0.118D-05-0.597D-06-0.520D-04-0.813D-05 0.288D-03 0.112D-02
 Coeff:      0.187D-02-0.218D-02-0.811D-02 0.452D-02 0.115D-01 0.292D-02
 Coeff:     -0.498D-01-0.432D-01 0.117D+00 0.545D-01-0.125D+00-0.175D+00
 Coeff:      0.276D+00 0.933D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=2.16D-05 DE=-1.96D-09 OVMax= 2.02D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10048385713     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 7.27D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385713     IErMin=20 ErrMin= 7.27D-07
 ErrMax= 7.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-10 BMatP= 3.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06-0.681D-05 0.118D-04 0.322D-04 0.121D-03 0.351D-03
 Coeff-Com:  0.134D-03-0.118D-02 0.566D-03 0.152D-02 0.333D-03-0.124D-01
 Coeff-Com: -0.160D-01 0.843D-02 0.383D-01-0.296D-02-0.532D-01-0.919D-01
 Coeff-Com:  0.136D+00 0.992D+00
 Coeff:     -0.131D-06-0.681D-05 0.118D-04 0.322D-04 0.121D-03 0.351D-03
 Coeff:      0.134D-03-0.118D-02 0.566D-03 0.152D-02 0.333D-03-0.124D-01
 Coeff:     -0.160D-01 0.843D-02 0.383D-01-0.296D-02-0.532D-01-0.919D-01
 Coeff:      0.136D+00 0.992D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.45D-08 MaxDP=1.05D-05 DE=-2.46D-10 OVMax= 1.21D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.14D-08    CP:  1.00D+00
 E= -2905.10048385734     Delta-E=       -0.000000000217 Rises=F Damp=F
 DIIS: error= 6.50D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385734     IErMin=20 ErrMin= 6.50D-07
 ErrMax= 6.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-10 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-04-0.220D-05-0.102D-03-0.377D-03-0.650D-03 0.756D-03
 Coeff-Com:  0.323D-02-0.188D-02-0.499D-02-0.960D-03 0.239D-01 0.184D-01
 Coeff-Com: -0.620D-01-0.184D-01 0.653D-01 0.832D-01-0.173D+00-0.486D+00
 Coeff-Com:  0.210D+00 0.134D+01
 Coeff:      0.152D-04-0.220D-05-0.102D-03-0.377D-03-0.650D-03 0.756D-03
 Coeff:      0.323D-02-0.188D-02-0.499D-02-0.960D-03 0.239D-01 0.184D-01
 Coeff:     -0.620D-01-0.184D-01 0.653D-01 0.832D-01-0.173D+00-0.486D+00
 Coeff:      0.210D+00 0.134D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.29D-08 MaxDP=8.04D-06 DE=-2.17D-10 OVMax= 1.76D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  1.63D+00
 E= -2905.10048385771     Delta-E=       -0.000000000366 Rises=F Damp=F
 DIIS: error= 5.24D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385771     IErMin=20 ErrMin= 5.24D-07
 ErrMax= 5.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.62D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.756D-05-0.119D-04-0.826D-04-0.186D-03 0.281D-03 0.199D-03
 Coeff-Com: -0.108D-02-0.565D-04 0.120D-02 0.903D-02 0.111D-01-0.193D-02
 Coeff-Com: -0.321D-01-0.481D-02 0.383D-01 0.108D+00-0.761D-01-0.929D+00
 Coeff-Com: -0.182D+00 0.206D+01
 Coeff:     -0.756D-05-0.119D-04-0.826D-04-0.186D-03 0.281D-03 0.199D-03
 Coeff:     -0.108D-02-0.565D-04 0.120D-02 0.903D-02 0.111D-01-0.193D-02
 Coeff:     -0.321D-01-0.481D-02 0.383D-01 0.108D+00-0.761D-01-0.929D+00
 Coeff:     -0.182D+00 0.206D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.11D-08 MaxDP=9.53D-06 DE=-3.66D-10 OVMax= 2.91D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.03D-08    CP:  1.00D+00  2.59D+00  2.38D+00
 E= -2905.10048385803     Delta-E=       -0.000000000323 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385803     IErMin=20 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-11 BMatP= 6.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04 0.900D-04 0.120D-03-0.440D-03-0.847D-03 0.122D-02
 Coeff-Com:  0.171D-02-0.640D-03-0.132D-01-0.720D-02 0.377D-01 0.523D-02
 Coeff-Com: -0.369D-01-0.474D-01 0.106D+00 0.277D+00-0.154D+00-0.869D+00
 Coeff-Com:  0.982D-01 0.160D+01
 Coeff:      0.203D-04 0.900D-04 0.120D-03-0.440D-03-0.847D-03 0.122D-02
 Coeff:      0.171D-02-0.640D-03-0.132D-01-0.720D-02 0.377D-01 0.523D-02
 Coeff:     -0.369D-01-0.474D-01 0.106D+00 0.277D+00-0.154D+00-0.869D+00
 Coeff:      0.982D-01 0.160D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.57D-08 MaxDP=1.11D-05 DE=-3.23D-10 OVMax= 2.51D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.37D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.73D+00
 E= -2905.10048385823     Delta-E=       -0.000000000203 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385823     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.93D-12 BMatP= 2.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.377D-04 0.814D-04-0.135D-03-0.719D-04 0.433D-03 0.321D-05
 Coeff-Com: -0.589D-03-0.332D-02-0.341D-02 0.153D-02 0.100D-01 0.122D-02
 Coeff-Com: -0.134D-01-0.314D-01 0.358D-01 0.299D+00 0.234D-01-0.697D+00
 Coeff-Com:  0.861D-01 0.129D+01
 Coeff:      0.377D-04 0.814D-04-0.135D-03-0.719D-04 0.433D-03 0.321D-05
 Coeff:     -0.589D-03-0.332D-02-0.341D-02 0.153D-02 0.100D-01 0.122D-02
 Coeff:     -0.134D-01-0.314D-01 0.358D-01 0.299D+00 0.234D-01-0.697D+00
 Coeff:      0.861D-01 0.129D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=4.60D-06 DE=-2.03D-10 OVMax= 1.07D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.90D-08    CP:  1.00D+00  3.00D+00  3.00D+00  2.06D+00  1.55D+00
 E= -2905.10048385832     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 2.95D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10048385832     IErMin=20 ErrMin= 2.95D-08
 ErrMax= 2.95D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-12 BMatP= 5.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-05-0.116D-04 0.156D-03-0.806D-04-0.385D-03 0.237D-04
 Coeff-Com:  0.226D-02 0.758D-03-0.826D-02 0.164D-02 0.799D-02 0.663D-02
 Coeff-Com: -0.316D-01-0.476D-01 0.122D+00 0.196D+00-0.234D+00-0.318D+00
 Coeff-Com:  0.373D+00 0.928D+00
 Coeff:     -0.321D-05-0.116D-04 0.156D-03-0.806D-04-0.385D-03 0.237D-04
 Coeff:      0.226D-02 0.758D-03-0.826D-02 0.164D-02 0.799D-02 0.663D-02
 Coeff:     -0.316D-01-0.476D-01 0.122D+00 0.196D+00-0.234D+00-0.318D+00
 Coeff:      0.373D+00 0.928D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.67D-09 MaxDP=1.33D-06 DE=-8.73D-11 OVMax= 2.72D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.74D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.16D+00  1.69D+00
                    CP:  1.26D+00
 E= -2905.10048385825     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10048385832     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-05 0.144D-04-0.977D-04-0.767D-04 0.174D-03 0.129D-02
 Coeff-Com:  0.836D-03-0.270D-02-0.163D-02 0.208D-02 0.521D-02-0.178D-02
 Coeff-Com: -0.212D-01-0.364D-01 0.460D-01 0.963D-01-0.930D-01-0.212D+00
 Coeff-Com:  0.222D+00 0.996D+00
 Coeff:      0.791D-05 0.144D-04-0.977D-04-0.767D-04 0.174D-03 0.129D-02
 Coeff:      0.836D-03-0.270D-02-0.163D-02 0.208D-02 0.521D-02-0.178D-02
 Coeff:     -0.212D-01-0.364D-01 0.460D-01 0.963D-01-0.930D-01-0.212D+00
 Coeff:      0.222D+00 0.996D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.32D-09 MaxDP=9.13D-07 DE= 7.64D-11 OVMax= 7.82D-07

 Error on total polarization charges =  0.01665
 SCF Done:  E(UBHandHLYP) =  -2905.10048386     A.U. after   27 cycles
            NFock= 27  Conv=0.43D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900700818112D+03 PE=-1.117319398585D+04 EE= 3.217969000569D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 06:40:09 2021, MaxMem=  4294967296 cpu:     12215.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10026892D+03


 **** Warning!!: The largest beta MO coefficient is  0.10193659D+03

 Leave Link  801 at Fri Jul 30 06:40:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 06:40:10 2021, MaxMem=  4294967296 cpu:        19.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 06:40:10 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 06:54:12 2021, MaxMem=  4294967296 cpu:     13446.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.05D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D+01 6.11D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.50D-01 8.89D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.56D-03 4.10D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.23D-05 5.58D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.09D-07 4.43D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.14D-09 3.82D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.07D-11 4.76D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.92D-13 2.73D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.75D-15 3.17D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D-15 2.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 08:11:45 2021, MaxMem=  4294967296 cpu:     74440.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     274
 Leave Link  701 at Fri Jul 30 08:12:03 2021, MaxMem=  4294967296 cpu:       291.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 08:12:03 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 08:21:42 2021, MaxMem=  4294967296 cpu:      9252.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 9.83192293D-02 3.32693252D+00 3.87122649D+00
 Polarizability= 2.46527051D+02-1.04528647D-01 2.03161561D+02
                 1.58670938D+00-7.58567068D-01 2.01328247D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000246159   -0.000095813   -0.000103504
      2        6          -0.000000270    0.001008844   -0.000135306
      3        6           0.000587483   -0.000188622    0.000060465
      4        1           0.000002555    0.000043413   -0.000046662
      5        1          -0.000000884    0.000042046    0.000168248
      6        1           0.000022676    0.000293570    0.000131378
      7        6           0.000822959    0.000378236   -0.000696596
      8        1           0.000370286   -0.000098915    0.000747462
      9        1          -0.000083162   -0.000133614    0.000345836
     10        1          -0.000264744    0.000038684    0.000108635
     11        6          -0.000652790   -0.000672100    0.000588348
     12        8          -0.002389718   -0.001153722   -0.000025654
     13        7          -0.000774318   -0.000296128   -0.000244626
     14        1           0.000102103   -0.000248477    0.000274071
     15        1          -0.000225855   -0.000097836   -0.000358595
     16       29           0.000337084    0.000458067   -0.001281797
     17        1           0.000076247   -0.000022870    0.000140521
     18        1          -0.000024928    0.000035203   -0.000019549
     19        1           0.000017926    0.000047078    0.000016618
     20        6          -0.000047829    0.000010953   -0.000005369
     21        6          -0.000035763    0.000062348   -0.000053888
     22        1          -0.000074446   -0.000044345   -0.000025370
     23        6           0.000113629    0.000013429    0.000097479
     24        1          -0.000269130    0.000059879    0.000172710
     25        8           0.000156709   -0.000019616    0.000182060
     26        6           0.000154071   -0.000410337    0.000075750
     27        1           0.000032576   -0.000009074    0.000035442
     28        7           0.000153344   -0.000172125   -0.000711462
     29        6           0.000512670   -0.000320129    0.000287340
     30        8           0.000102288    0.001255119    0.000266704
     31        1           0.000049694    0.000107677   -0.000023110
     32        1          -0.000034403   -0.000042678   -0.000056926
     33       17           0.001049153    0.000455487   -0.000419490
     34        1          -0.000181966    0.000232044    0.000275558
     35        1           0.000017005   -0.000421513    0.000687863
     36        8           0.000160673   -0.000354276   -0.000475251
     37        1          -0.000038793    0.000347035    0.000128264
     38        1          -0.000140366    0.000183884   -0.000370999
     39        1           0.000044836   -0.000059491   -0.000097219
     40        1           0.000107239   -0.000211318    0.000360621
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002389718 RMS     0.000423498
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 08:21:42 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002247641 RMS     0.000436759
 Search for a local minimum.
 Step number  12 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43676D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.64D-04 DEPred=-1.97D-04 R=-3.37D+00
 Trust test=-3.37D+00 RLast= 1.22D+00 DXMaxT set to 1.50D+00
 ITU= -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---   -0.00029   0.00049   0.00103   0.00143   0.00220
     Eigenvalues ---    0.00231   0.00260   0.00274   0.00314   0.00317
     Eigenvalues ---    0.00639   0.00697   0.00794   0.00890   0.01286
     Eigenvalues ---    0.01583   0.01998   0.02014   0.02057   0.02776
     Eigenvalues ---    0.02883   0.03236   0.03525   0.03704   0.03746
     Eigenvalues ---    0.03847   0.03967   0.04072   0.04552   0.04579
     Eigenvalues ---    0.04650   0.04724   0.04733   0.04769   0.04784
     Eigenvalues ---    0.04828   0.04835   0.04857   0.04933   0.04974
     Eigenvalues ---    0.04999   0.05064   0.05096   0.05231   0.05376
     Eigenvalues ---    0.05653   0.05781   0.05830   0.06520   0.07859
     Eigenvalues ---    0.08102   0.09550   0.09876   0.12583   0.12635
     Eigenvalues ---    0.12866   0.12973   0.13086   0.13527   0.13690
     Eigenvalues ---    0.14136   0.14534   0.15063   0.15112   0.15679
     Eigenvalues ---    0.15821   0.16031   0.16096   0.17460   0.17550
     Eigenvalues ---    0.18565   0.18822   0.19484   0.19595   0.21193
     Eigenvalues ---    0.21292   0.23746   0.24672   0.27313   0.27431
     Eigenvalues ---    0.30313   0.30460   0.31335   0.31564   0.31908
     Eigenvalues ---    0.31966   0.33910   0.34216   0.34852   0.34916
     Eigenvalues ---    0.34981   0.34992   0.35196   0.35204   0.35286
     Eigenvalues ---    0.35334   0.35430   0.35555   0.36012   0.36105
     Eigenvalues ---    0.36189   0.36213   0.36868   0.37043   0.46691
     Eigenvalues ---    0.46926   0.47738   0.47779   0.49929   0.50380
     Eigenvalues ---    0.55023   0.55053   0.79998   0.81237
 Eigenvalue     1 is  -2.91D-04 should be greater than     0.000000 Eigenvector:
                          D66       D67       D68       D49       D72
   1                   -0.25929  -0.24881  -0.24855  -0.20051  -0.19904
                          D63       D73       D74       D64       D65
   1                   -0.19154  -0.18857  -0.18830  -0.18107  -0.18080
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.55656410D-04 EMin=-2.91497970D-04
 Quintic linear search produced a step of -0.74823.
 Iteration  1 RMS(Cart)=  0.20327539 RMS(Int)=  0.01072303
 Iteration  2 RMS(Cart)=  0.02795994 RMS(Int)=  0.00308165
 Iteration  3 RMS(Cart)=  0.00035876 RMS(Int)=  0.00307957
 Iteration  4 RMS(Cart)=  0.00000202 RMS(Int)=  0.00307957
 Iteration  5 RMS(Cart)=  0.00000005 RMS(Int)=  0.00307957
 ITry= 1 IFail=0 DXMaxC= 6.90D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91450  -0.00165   0.00371  -0.00240   0.00131   2.91581
    R2        2.86037  -0.00176  -0.00629  -0.00078  -0.01705   2.84332
    R3        2.78353   0.00067   0.00440  -0.00164   0.00108   2.78461
    R4        2.05365   0.00079  -0.00133   0.00199   0.00067   2.05432
    R5        2.88302  -0.00030  -0.00171  -0.00031  -0.00202   2.88099
    R6        2.88282  -0.00031   0.00057   0.00011   0.00068   2.88349
    R7        2.05670  -0.00036  -0.00078   0.00001  -0.00077   2.05593
    R8        2.05261  -0.00007  -0.00011  -0.00040  -0.00051   2.05210
    R9        2.05084  -0.00010  -0.00004  -0.00009  -0.00013   2.05071
   R10        2.04669   0.00031   0.00057   0.00001   0.00058   2.04727
   R11        2.05431  -0.00024  -0.00100   0.00063  -0.00037   2.05394
   R12        2.05237   0.00006   0.00130   0.00008   0.00138   2.05376
   R13        2.04954   0.00016   0.00008  -0.00002   0.00007   2.04960
   R14        2.30174  -0.00137  -0.00232  -0.00046  -0.00912   2.29262
   R15        2.44900  -0.00027   0.00132  -0.00048   0.00084   2.44984
   R16        3.79349   0.00096   0.01239   0.01521   0.03165   3.82515
   R17        1.90367   0.00024   0.00018  -0.00052  -0.00034   1.90333
   R18        1.90842   0.00034  -0.00027  -0.00072  -0.00100   1.90742
   R19        3.89078   0.00113  -0.01093   0.04046   0.03770   3.92848
   R20        3.85345   0.00076   0.02268  -0.00976   0.00678   3.86023
   R21        3.84003   0.00097  -0.01995   0.06623   0.04198   3.88201
   R22        4.61212   0.00065   0.02726  -0.10331  -0.07604   4.53608
   R23        2.05588  -0.00011  -0.00096   0.00084  -0.00011   2.05576
   R24        2.05235  -0.00003   0.00002   0.00000   0.00002   2.05237
   R25        2.04727   0.00005  -0.00038   0.00079   0.00041   2.04768
   R26        2.88104  -0.00002   0.00059   0.00002   0.00061   2.88165
   R27        2.05070   0.00000   0.00007   0.00004   0.00011   2.05080
   R28        2.88318  -0.00016   0.00085  -0.00306  -0.00221   2.88097
   R29        2.91687  -0.00038  -0.00285   0.00128  -0.00157   2.91530
   R30        2.05355  -0.00007  -0.00080  -0.00048  -0.00128   2.05227
   R31        2.05307   0.00012   0.00036  -0.00086  -0.00050   2.05257
   R32        2.04961   0.00001   0.00017  -0.00017   0.00000   2.04961
   R33        2.45041   0.00027  -0.00054   0.00336   0.00282   2.45322
   R34        1.81680   0.00006   0.00012   0.00022   0.00034   1.81714
   R35        2.78644   0.00020  -0.00235   0.00449   0.00398   2.79041
   R36        2.85255   0.00005   0.00151   0.00055   0.01045   2.86301
   R37        2.05425  -0.00034   0.00051   0.00010   0.00061   2.05486
   R38        1.90950   0.00006   0.00002   0.00046   0.00048   1.90998
   R39        1.90415   0.00008   0.00046   0.00013   0.00059   1.90474
   R40        2.29736   0.00041   0.00174  -0.00353   0.00310   2.30046
   R41        1.81670   0.00033   0.00012   0.00012   0.00024   1.81694
    A1        2.05516  -0.00225  -0.03950   0.00353  -0.03699   2.01816
    A2        1.97497   0.00061  -0.00978   0.00443  -0.00405   1.97092
    A3        1.88079   0.00084   0.00911   0.00266   0.01120   1.89198
    A4        1.86407   0.00107   0.00831  -0.00835  -0.00077   1.86330
    A5        1.80783   0.00012   0.02275   0.00110   0.02550   1.83333
    A6        1.86568  -0.00032   0.01541  -0.00427   0.01109   1.87677
    A7        1.97198  -0.00011  -0.00095   0.00042  -0.00053   1.97145
    A8        1.98014  -0.00133  -0.01192   0.00142  -0.01051   1.96963
    A9        1.80546   0.00051   0.00300  -0.00139   0.00160   1.80706
   A10        1.94520   0.00101   0.00392  -0.00146   0.00248   1.94768
   A11        1.86662  -0.00021   0.00168   0.00043   0.00212   1.86874
   A12        1.88308   0.00017   0.00539   0.00057   0.00596   1.88904
   A13        1.94305  -0.00002  -0.00023   0.00002  -0.00021   1.94284
   A14        1.90511   0.00024   0.00062   0.00046   0.00109   1.90620
   A15        1.95401  -0.00018  -0.00004  -0.00097  -0.00101   1.95300
   A16        1.88226  -0.00006   0.00022   0.00029   0.00051   1.88277
   A17        1.89141   0.00006   0.00002   0.00065   0.00067   1.89207
   A18        1.88580  -0.00003  -0.00061  -0.00042  -0.00103   1.88477
   A19        1.97178  -0.00067  -0.00268  -0.00066  -0.00334   1.96844
   A20        1.94787  -0.00045  -0.00555  -0.00006  -0.00560   1.94227
   A21        1.91056   0.00021   0.00264   0.00085   0.00349   1.91405
   A22        1.88601   0.00038  -0.00209  -0.00025  -0.00233   1.88367
   A23        1.86392   0.00051   0.01050  -0.00023   0.01027   1.87419
   A24        1.87965   0.00009  -0.00227   0.00039  -0.00189   1.87776
   A25        2.12928  -0.00032   0.00778  -0.00486  -0.00079   2.12849
   A26        2.02124   0.00001  -0.00728   0.00423  -0.00115   2.02009
   A27        2.13109   0.00032   0.00046   0.00090   0.00320   2.13430
   A28        2.02154   0.00069   0.00030   0.00773   0.02111   2.04265
   A29        1.91187   0.00004  -0.00119  -0.00369  -0.01090   1.90098
   A30        1.92483   0.00042  -0.00037   0.00044  -0.00434   1.92049
   A31        1.95162  -0.00093   0.01605  -0.01276   0.01899   1.97062
   A32        1.85488  -0.00011  -0.00136  -0.00515  -0.00357   1.85131
   A33        2.01003   0.00080  -0.01725  -0.00811  -0.03174   1.97829
   A34        1.80451  -0.00017   0.00372   0.03187   0.03264   1.83715
   A35        1.40731  -0.00047   0.00169  -0.02034  -0.03230   1.37501
   A36        2.93497  -0.00035  -0.05061  -0.08346  -0.13551   2.79946
   A37        1.60794   0.00011  -0.00464  -0.04112  -0.05085   1.55709
   A38        1.67219   0.00087   0.06393   0.02900   0.09405   1.76624
   A39        1.78450   0.00051   0.00730   0.00495   0.00382   1.78833
   A40        2.68656  -0.00004   0.10397  -0.17305  -0.06808   2.61848
   A41        1.70655   0.00080  -0.01862   0.11249   0.09151   1.79806
   A42        1.40102  -0.00030  -0.00056  -0.01154  -0.00238   1.39864
   A43        1.66100  -0.00059  -0.01332   0.05305   0.04211   1.70311
   A44        1.88322  -0.00076  -0.08673   0.05727  -0.02916   1.85406
   A45        1.89134   0.00003   0.00066  -0.00038   0.00027   1.89161
   A46        1.94240  -0.00005  -0.00057  -0.00147  -0.00204   1.94036
   A47        1.88278  -0.00001  -0.00065   0.00073   0.00008   1.88287
   A48        1.95348  -0.00003   0.00114  -0.00256  -0.00142   1.95206
   A49        1.88535  -0.00003  -0.00033   0.00019  -0.00014   1.88522
   A50        1.90631   0.00009  -0.00031   0.00362   0.00332   1.90963
   A51        1.86948  -0.00010  -0.00234   0.00299   0.00066   1.87014
   A52        1.88802   0.00010   0.00167  -0.00239  -0.00073   1.88729
   A53        1.80964   0.00007   0.00133   0.00164   0.00297   1.81261
   A54        1.94851   0.00022   0.00034  -0.00045  -0.00010   1.94841
   A55        1.97041   0.00016   0.00129  -0.00800  -0.00671   1.96371
   A56        1.96780  -0.00045  -0.00221   0.00642   0.00420   1.97199
   A57        1.94299  -0.00002  -0.00174   0.00192   0.00017   1.94316
   A58        1.97007  -0.00021   0.00090  -0.00289  -0.00199   1.96808
   A59        1.91347   0.00003   0.00162  -0.00001   0.00161   1.91508
   A60        1.88648   0.00001  -0.00146   0.00069  -0.00077   1.88571
   A61        1.87669   0.00006   0.00170   0.00023   0.00192   1.87862
   A62        1.87041   0.00014  -0.00096   0.00014  -0.00082   1.86960
   A63        1.93090   0.00003   0.00055  -0.00350  -0.00295   1.92795
   A64        1.96554   0.00001   0.00552   0.00589   0.01006   1.97560
   A65        2.01851  -0.00040   0.00263   0.00008   0.00279   2.02130
   A66        1.89229   0.00017   0.00039  -0.00255  -0.00166   1.89062
   A67        1.86847   0.00023  -0.00048  -0.00034   0.00084   1.86931
   A68        1.88134  -0.00013  -0.00636  -0.00435  -0.01063   1.87071
   A69        1.82873   0.00014  -0.00307   0.00051  -0.00357   1.82517
   A70        1.97780   0.00008  -0.00967  -0.00018  -0.02100   1.95680
   A71        1.78682   0.00005  -0.00260   0.02355   0.02327   1.81009
   A72        2.00028   0.00003   0.00543  -0.01063  -0.00096   1.99932
   A73        1.92530  -0.00005   0.00480  -0.00160   0.00523   1.93053
   A74        1.91381  -0.00015  -0.00030  -0.00502  -0.00076   1.91305
   A75        1.85096   0.00006   0.00334  -0.00440  -0.00285   1.84810
   A76        2.01374   0.00020   0.00396  -0.00295  -0.00056   2.01318
   A77        2.13334   0.00010  -0.00123   0.00233  -0.00038   2.13295
   A78        2.13545  -0.00030  -0.00284   0.00064   0.00077   2.13621
   A79        2.01539   0.00024   0.00628  -0.01579  -0.02169   1.99371
   A80        1.93093   0.00024   0.00053   0.00088   0.00142   1.93235
    D1       -1.31214   0.00022  -0.03513   0.01692  -0.01906  -1.33120
    D2        0.92367   0.00036  -0.04085   0.01650  -0.02521   0.89846
    D3        2.95906   0.00023  -0.03842   0.01702  -0.02225   2.93682
    D4        2.78110   0.00012  -0.00475   0.02159   0.01750   2.79860
    D5       -1.26627   0.00026  -0.01047   0.02117   0.01134  -1.25493
    D6        0.76912   0.00012  -0.00804   0.02169   0.01431   0.78343
    D7        0.72224  -0.00040  -0.02398   0.02252  -0.00126   0.72098
    D8        2.95805  -0.00026  -0.02970   0.02210  -0.00741   2.95064
    D9       -1.28974  -0.00039  -0.02727   0.02262  -0.00444  -1.29418
   D10       -2.50563   0.00000   0.20468  -0.03553   0.17071  -2.33492
   D11        0.69498  -0.00020   0.17912  -0.04076   0.13783   0.83281
   D12       -0.26216   0.00002   0.16853  -0.03417   0.13618  -0.12598
   D13        2.93846  -0.00018   0.14298  -0.03939   0.10330   3.04175
   D14        1.70414   0.00013   0.19963  -0.04169   0.15949   1.86363
   D15       -1.37843  -0.00008   0.17408  -0.04692   0.12661  -1.25182
   D16       -1.43057  -0.00137  -0.23139   0.09615  -0.13406  -1.56463
   D17        0.60504  -0.00124  -0.23396   0.08797  -0.14717   0.45787
   D18        2.60261  -0.00174  -0.21995   0.11984  -0.09791   2.50471
   D19        2.56339   0.00026  -0.17890   0.09495  -0.08169   2.48170
   D20       -1.68417   0.00040  -0.18147   0.08676  -0.09481  -1.77899
   D21        0.31340  -0.00010  -0.16746   0.11864  -0.04555   0.26785
   D22        0.63707  -0.00019  -0.21582   0.09920  -0.11529   0.52178
   D23        2.67269  -0.00006  -0.21839   0.09102  -0.12841   2.54428
   D24       -1.61292  -0.00056  -0.20438   0.12289  -0.07914  -1.69207
   D25       -0.89477  -0.00046  -0.01979   0.00994  -0.00984  -0.90461
   D26       -2.97066  -0.00053  -0.02032   0.00928  -0.01104  -2.98171
   D27        1.22543  -0.00052  -0.01995   0.01011  -0.00984   1.21559
   D28        3.13452   0.00060  -0.00594   0.00889   0.00294   3.13747
   D29        1.05863   0.00053  -0.00647   0.00822   0.00174   1.06038
   D30       -1.02846   0.00054  -0.00610   0.00905   0.00295  -1.02551
   D31        1.08026  -0.00003  -0.01568   0.00875  -0.00693   1.07333
   D32       -0.99563  -0.00010  -0.01621   0.00808  -0.00813  -1.00376
   D33       -3.08272  -0.00010  -0.01584   0.00891  -0.00693  -3.08965
   D34        0.95842  -0.00019  -0.04324  -0.01621  -0.05945   0.89898
   D35       -1.17106   0.00013  -0.03449  -0.01535  -0.04984  -1.22090
   D36        3.03298   0.00017  -0.02991  -0.01635  -0.04626   2.98672
   D37       -3.07519  -0.00060  -0.05126  -0.01568  -0.06694   3.14105
   D38        1.07851  -0.00028  -0.04251  -0.01483  -0.05734   1.02117
   D39       -1.00064  -0.00024  -0.03793  -0.01582  -0.05375  -1.05439
   D40       -1.03089  -0.00019  -0.04366  -0.01564  -0.05930  -1.09019
   D41        3.12281   0.00014  -0.03491  -0.01478  -0.04969   3.07312
   D42        1.04367   0.00017  -0.03032  -0.01578  -0.04611   0.99756
   D43        0.06779  -0.00008  -0.07865  -0.07418  -0.15734  -0.08955
   D44       -3.13653   0.00013  -0.05159  -0.06853  -0.12246   3.02419
   D45        3.07642   0.00019   0.03185   0.00570   0.03862   3.11504
   D46       -0.00608   0.00001   0.00615   0.00068   0.00576  -0.00032
   D47        0.10074   0.00003  -0.02300   0.11071   0.09132   0.19206
   D48       -1.73389   0.00015  -0.01539   0.27884   0.25608  -1.47781
   D49       -2.60117  -0.00002  -0.13535   0.27388   0.13390  -2.46726
   D50        1.79293   0.00067  -0.05141   0.21896   0.16608   1.95901
   D51       -0.24034   0.00032   0.11411  -0.12429  -0.01278  -0.25312
   D52        2.69718  -0.00006   0.06315  -0.21632  -0.15765   2.53953
   D53        1.07621  -0.00040  -0.00066  -0.14462  -0.13957   0.93665
   D54       -1.89222  -0.00039   0.04603  -0.13402  -0.08969  -1.98191
   D55       -2.43751   0.00041   0.11641  -0.10131   0.01222  -2.42529
   D56        0.50000   0.00003   0.06544  -0.19334  -0.13264   0.36736
   D57       -1.12096  -0.00031   0.00164  -0.12165  -0.11456  -1.23552
   D58        2.19379  -0.00030   0.04832  -0.11104  -0.06468   2.12910
   D59        1.83019   0.00026   0.12403  -0.11134   0.01205   1.84224
   D60       -1.51548  -0.00011   0.07306  -0.20336  -0.13282  -1.64830
   D61       -3.13645  -0.00046   0.00926  -0.13167  -0.11473   3.03201
   D62        0.17830  -0.00045   0.05594  -0.12106  -0.06486   0.11344
   D63       -0.68810  -0.00004  -0.10603   0.09486  -0.00775  -0.69585
   D64       -2.76137  -0.00005  -0.10551   0.08243  -0.01768  -2.77905
   D65        1.52651  -0.00016  -0.11034   0.07824  -0.02801   1.49850
   D66       -2.48433   0.00026  -0.08796   0.28296   0.19092  -2.29341
   D67        1.72558   0.00025  -0.08744   0.27053   0.18099   1.90657
   D68       -0.26972   0.00013  -0.09227   0.26634   0.17066  -0.09906
   D69        0.19571   0.00020   0.01956   0.10426   0.12099   0.31670
   D70       -1.87757   0.00019   0.02008   0.09184   0.11107  -1.76650
   D71        2.41032   0.00007   0.01525   0.08764   0.10074   2.51105
   D72        2.06870  -0.00050  -0.06645   0.15391   0.08497   2.15367
   D73       -0.00457  -0.00050  -0.06593   0.14149   0.07504   0.07047
   D74       -1.99987  -0.00062  -0.07076   0.13729   0.06471  -1.93516
   D75        2.84682  -0.00054  -0.05588  -0.16773  -0.22594   2.62088
   D76        1.57511   0.00031   0.04631  -0.13475  -0.09904   1.47607
   D77       -0.13538  -0.00024   0.00254  -0.10272  -0.09676  -0.23214
   D78       -1.74685   0.00036   0.00262  -0.14638  -0.14504  -1.89190
   D79       -1.07058   0.00000  -0.00342   0.01065   0.00723  -1.06335
   D80       -3.13440  -0.00018  -0.00420   0.01196   0.00776  -3.12664
   D81        0.91036   0.00012  -0.00254   0.01024   0.00771   0.91807
   D82        3.09332   0.00002  -0.00466   0.01398   0.00932   3.10264
   D83        1.02950  -0.00016  -0.00544   0.01529   0.00985   1.03935
   D84       -1.20892   0.00014  -0.00378   0.01358   0.00980  -1.19913
   D85        1.00632   0.00002  -0.00477   0.01296   0.00819   1.01452
   D86       -1.05749  -0.00016  -0.00555   0.01427   0.00873  -1.04877
   D87        2.98727   0.00014  -0.00389   0.01256   0.00867   2.99594
   D88       -3.10237  -0.00008   0.01224   0.01633   0.02856  -3.07381
   D89        1.05559   0.00008   0.01477   0.01610   0.03087   1.08646
   D90       -1.02805   0.00001   0.01429   0.01780   0.03209  -0.99596
   D91       -1.04968  -0.00001   0.01061   0.01824   0.02886  -1.02082
   D92        3.10828   0.00015   0.01315   0.01801   0.03117   3.13945
   D93        1.02464   0.00008   0.01267   0.01971   0.03239   1.05703
   D94        1.19014   0.00002   0.01082   0.01228   0.02309   1.21323
   D95       -0.93509   0.00017   0.01335   0.01205   0.02540  -0.90969
   D96       -3.01873   0.00011   0.01287   0.01375   0.02662  -2.99211
   D97       -0.75984  -0.00001   0.00302   0.04628   0.04987  -0.70997
   D98       -2.91605   0.00000  -0.00326   0.04167   0.03768  -2.87836
   D99        1.32037  -0.00005  -0.00126   0.04278   0.04167   1.36204
   D100      -2.77689  -0.00002   0.00440   0.04556   0.05053  -2.72636
   D101       1.35008  -0.00001  -0.00188   0.04094   0.03834   1.38842
   D102      -0.69668  -0.00006   0.00012   0.04206   0.04233  -0.65436
   D103       1.27795  -0.00007   0.00472   0.04752   0.05282   1.33077
   D104      -0.87826  -0.00006  -0.00156   0.04291   0.04063  -0.83763
   D105      -2.92502  -0.00011   0.00044   0.04403   0.04462  -2.88040
   D106      -3.09864  -0.00016   0.00320   0.00507   0.00915  -3.08950
   D107       0.00466  -0.00003  -0.00012   0.00540   0.00441   0.00907
   D108      -2.45299   0.00013  -0.04074  -0.09726  -0.13638  -2.58938
   D109      -0.46144   0.00021  -0.04671  -0.06913  -0.11687  -0.57831
   D110       1.57083   0.00016  -0.04001  -0.07837  -0.11774   1.45309
   D111      -0.21554  -0.00020  -0.03367  -0.09319  -0.12474  -0.34028
   D112       1.77600  -0.00013  -0.03965  -0.06505  -0.10522   1.67078
   D113      -2.47491  -0.00018  -0.03294  -0.07430  -0.10609  -2.58100
   D114       1.74362   0.00000  -0.04033  -0.09478  -0.13331   1.61032
   D115      -2.54801   0.00008  -0.04630  -0.06664  -0.11379  -2.66181
   D116      -0.51574   0.00003  -0.03960  -0.07589  -0.11466  -0.63040
   D117      -0.85756   0.00002   0.04756   0.01484   0.06182  -0.79574
   D118       2.32237  -0.00012   0.05085   0.01447   0.06659   2.38897
   D119      -3.06385   0.00011   0.03863   0.00722   0.04559  -3.01826
   D120       0.11608  -0.00002   0.04192   0.00685   0.05036   0.16644
   D121       1.22443   0.00009   0.04740   0.01205   0.05884   1.28327
   D122      -1.87882  -0.00004   0.05068   0.01169   0.06361  -1.81521
   D123      -3.05537   0.00008  -0.02252   0.08100   0.05626  -2.99911
   D124       0.04527   0.00022  -0.02591   0.08127   0.05116   0.09643
         Item               Value     Threshold  Converged?
 Maximum Force            0.002248     0.000450     NO 
 RMS     Force            0.000437     0.000300     NO 
 Maximum Displacement     0.689829     0.001800     NO 
 RMS     Displacement     0.211895     0.001200     NO 
 Predicted change in Energy=-5.087110D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 08:21:42 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.782703   -0.889137    0.181773
      2          6           0       -4.186709   -0.934223   -0.456603
      3          6           0       -5.291067   -1.218850    0.555155
      4          1           0       -5.067579   -2.102590    1.145316
      5          1           0       -6.221991   -1.397726    0.026934
      6          1           0       -5.444469   -0.386037    1.230859
      7          6           0       -4.497148    0.303336   -1.293492
      8          1           0       -3.721139    0.524532   -2.021665
      9          1           0       -4.627340    1.181255   -0.666241
     10          1           0       -5.421214    0.151558   -1.840696
     11          6           0       -2.457910    0.361723    0.952323
     12          8           0       -1.403068    0.944991    0.814593
     13          7           0       -1.699649   -1.076925   -0.799596
     14          1           0       -1.498031   -2.060524   -0.879191
     15          1           0       -2.006283   -0.779624   -1.714147
     16         29           0       -0.021353    0.077050   -0.383258
     17          1           0        3.812279   -2.125046   -1.409270
     18          1           0        4.531757   -3.024904    0.773457
     19          1           0        5.194803   -1.455658    1.213637
     20          6           0        4.946267   -2.101465    0.379775
     21          6           0        3.976936   -1.431067   -0.587851
     22          1           0        4.805768    0.563205   -0.377335
     23          6           0        4.557133   -0.143966   -1.163161
     24          1           0        3.881817    0.348027   -1.857180
     25          8           0        3.361076    0.083193    1.835780
     26          6           0        2.572475   -1.239419    0.021009
     27          1           0        5.866177   -2.344947   -0.141978
     28          7           0        1.507514   -1.131161   -0.996121
     29          6           0        2.415154   -0.059465    0.958184
     30          8           0        1.446461    0.676957    0.922751
     31          1           0        3.168326    0.821604    2.420805
     32          1           0        5.469067   -0.364637   -1.707263
     33         17           0        0.041186    1.622646   -2.218765
     34          1           0       -4.135753   -1.792220   -1.123599
     35          1           0       -2.709874   -1.694789    0.908001
     36          8           0       -3.363157    0.756800    1.792021
     37          1           0       -3.072366    1.544886    2.259795
     38          1           0        2.344156   -2.108050    0.633994
     39          1           0        1.855137   -0.674336   -1.828000
     40          1           0        1.222065   -2.053205   -1.286479
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542981   0.000000
     3  C    2.557345   1.524556   0.000000
     4  H    2.760713   2.169599   1.085925   0.000000
     5  H    3.480135   2.142666   1.085189   1.755073   0.000000
     6  H    2.904942   2.174855   1.083368   1.759522   1.754278
     7  C    2.556897   1.525879   2.522866   3.472990   2.759025
     8  H    2.781054   2.189552   3.484832   4.329484   3.761129
     9  H    2.899713   2.171025   2.773598   3.776134   3.110394
    10  H    3.483557   2.149101   2.763161   3.757993   2.555302
    11  C    1.504622   2.579398   3.268445   3.594503   4.256796
    12  O    2.380731   3.591106   4.457135   4.777632   5.415787
    13  N    1.473553   2.514652   3.841064   4.022142   4.608432
    14  H    2.036707   2.945526   4.141603   4.103909   4.855529
    15  H    2.051666   2.521820   4.016522   4.392983   4.602783
    16  Cu   2.979569   4.286985   5.507255   5.705415   6.386794
    17  H    6.895846   8.143062   9.356873   9.240038  10.162592
    18  H    7.642834   9.049621   9.989862   9.650709  10.901748
    19  H    8.063888   9.543289  10.509193  10.282979  11.478450
    20  C    7.825977   9.245173  10.276807  10.043065  11.195970
    21  C    6.824862   8.179804   9.340631   9.233529  10.217495
    22  H    7.746406   9.116645  10.295209  10.339628  11.208040
    23  C    7.499155   8.807866  10.054602  10.089616  10.916857
    24  H    7.078399   8.288962   9.613337   9.752547  10.425185
    25  O    6.436396   7.953566   8.842788   8.734793   9.864088
    26  C    5.369029   6.782907   7.881689   7.770428   8.795893
    27  H    8.776521  10.156262  11.235576  11.011942  12.126400
    28  N    4.455556   5.723115   6.973869   6.982928   7.801471
    29  C    5.320609   6.808187   7.803361   7.758908   8.789678
    30  O    4.570288   6.019229   7.008815   7.085770   7.994496
    31  H    6.584424   8.090670   8.899743   8.832208   9.941534
    32  H    8.481466   9.753081  11.028540  11.053442  11.864045
    33  Cl   4.477275   5.245750   6.648432   7.161976   7.307065
    34  H    2.085737   1.087952   2.117006   2.472368   2.414899
    35  H    1.087099   2.149801   2.648315   2.404452   3.633111
    36  O    2.374644   2.931571   3.024875   3.391075   3.991297
    37  H    3.213495   3.842728   3.932769   4.304302   4.854357
    38  H    5.289134   6.724542   7.687231   7.429353   8.616958
    39  H    5.059139   6.200982   7.552757   7.668410   8.318898
    40  H    4.421424   5.585307   6.819725   6.743567   7.587403
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.782984   0.000000
     8  H    3.791822   1.086901   0.000000
     9  H    2.592893   1.086801   1.757743   0.000000
    10  H    3.118333   1.084604   1.749889   1.752100   0.000000
    11  C    3.091320   3.034071   3.235252   2.828040   4.077535
    12  O    4.275258   3.798562   3.687085   3.555927   4.881146
    13  N    4.315524   3.158331   2.853863   3.699802   4.055010
    14  H    4.778136   3.841117   3.595826   4.510770   4.605340
    15  H    4.544127   2.748483   2.176263   3.437018   3.541873
    16  Cu   5.677148   4.573015   4.070998   4.744940   5.593583
    17  H    9.781709   8.657773   8.009225   9.094553   9.519793
    18  H   10.329468   9.842285   9.408586  10.181039  10.769648
    19  H   10.692918  10.164333   9.689290  10.342231  11.162970
    20  C   10.565719   9.887415   9.369455  10.174691  10.839338
    21  C    9.652081   8.678490   8.070970   8.992438   9.612468
    22  H   10.418959   9.351531   8.684092   9.457747  10.339344
    23  C   10.286980   9.066260   8.349473   9.292883  10.005688
    24  H    9.851621   8.398023   7.606782   8.632401   9.305119
    25  O    8.838763   8.461235   8.076659   8.442786   9.521017
    26  C    8.152508   7.354426   6.847891   7.626881   8.324651
    27  H   11.560827  10.758155  10.182522  11.082547  11.684321
    28  N    7.337896   6.180791   5.579594   6.564490   7.096897
    29  C    7.871129   7.278845   6.846505   7.333134   8.323876
    30  O    6.979241   6.354354   5.949529   6.298434   7.421431
    31  H    8.778075   8.533704   8.202957   8.392354   9.611948
    32  H   11.302136   9.997141   9.238471  10.266983  10.903324
    33  Cl   6.784329   4.815930   3.924257   4.939665   5.669642
    34  H    3.038677   2.133266   2.519080   3.048341   2.438219
    35  H    3.048783   3.468922   3.811952   3.798229   4.279684
    36  O    2.439844   3.318428   3.837486   2.796672   4.218833
    37  H    3.227080   4.024587   4.448924   3.333446   4.926711
    38  H    7.999016   7.505559   7.125364   7.817409   8.457593
    39  H    7.919847   6.449269   5.706982   6.842178   7.323083
    40  H    7.318410   6.185688   5.623210   6.712821   7.021488
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213204   0.000000
    13  N    2.390374   2.604172   0.000000
    14  H    3.184821   3.451238   1.007199   0.000000
    15  H    2.935421   3.119726   1.009364   1.611265   0.000000
    16  Cu   2.793138   2.024180   2.078863   2.644948   2.538720
    17  H    7.146776   6.447523   5.643724   5.337092   5.979865
    18  H    7.768956   7.140302   6.715619   6.326106   7.346797
    19  H    7.869890   7.032372   7.192358   7.038453   7.802857
    20  C    7.824125   7.055779   6.827063   6.566251   7.380360
    21  C    6.855179   6.046235   5.691562   5.518729   6.123058
    22  H    7.387124   6.333728   6.722261   6.846437   7.070665
    23  C    7.344509   6.373487   6.336396   6.357582   6.617105
    24  H    6.934380   5.951869   5.856768   5.974976   5.996814
    25  O    5.892256   4.947989   5.822545   5.964689   6.492687
    26  C    5.360576   4.605037   4.353256   4.248952   4.918048
    27  H    8.821223   8.036208   7.699485   7.406480   8.179094
    28  N    4.663660   4.007566   3.213637   3.148125   3.603597
    29  C    4.891235   3.950743   4.588749   4.763738   5.216233
    30  O    3.917188   2.864150   3.992567   4.405773   4.582172
    31  H    5.832877   4.846936   6.137799   6.400900   6.814568
    32  H    8.392732   7.436472   7.260971   7.218185   7.486863
    33  Cl   4.229800   3.427294   3.511727   4.210628   3.196509
    34  H    3.429880   4.326255   2.559537   2.662574   2.430790
    35  H    2.072363   2.947016   2.078027   2.190064   2.865000
    36  O    1.296399   2.198347   3.584172   4.307131   4.061394
    37  H    1.867329   2.288021   4.256539   5.032966   4.725684
    38  H    5.409339   4.836876   4.412568   4.129696   5.119062
    39  H    5.235072   4.496823   3.722391   3.750399   3.864533
    40  H    4.938251   4.504998   3.118749   2.750430   3.496733
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.538575   0.000000
    18  H    5.629469   2.468135   0.000000
    19  H    5.666353   3.039587   1.759523   0.000000
    20  C    5.477718   2.118293   1.086068   1.083588   0.000000
    21  C    4.278153   1.087864   2.168248   2.174663   1.524904
    22  H    4.851545   3.046080   3.778085   2.599682   2.773702
    23  C    4.649692   2.130740   3.471446   2.788606   2.522673
    24  H    4.180982   2.514269   4.326585   3.795672   3.483824
    25  O    4.045368   3.950981   3.487017   2.473394   3.066841
    26  C    2.936744   2.089772   2.755526   2.888897   2.550828
    27  H    6.370816   2.423403   1.755289   1.754784   1.085239
    28  N    2.042746   2.543706   3.982928   4.310966   3.828785
    29  C    2.784721   3.438520   3.648008   3.121067   3.303159
    30  O    2.054270   4.345876   4.821319   4.322352   4.501455
    31  H    4.311750   4.875130   4.400945   3.278686   3.983869
    32  H    5.665050   2.435731   3.756268   3.130049   2.765072
    33  Cl   2.400388   5.377883   7.121681   6.914991   6.684402
    34  H    4.579362   7.960126   8.957905   9.624719   9.210801
    35  H    3.469136   6.934937   7.364002   7.914197   7.685109
    36  O    4.044941   8.369001   8.812968   8.858226   8.900036
    37  H    4.295224   8.621414   8.995269   8.856850   9.007154
    38  H    3.377143   2.516069   2.376062   2.981240   2.614508
    39  H    2.484567   2.471902   4.411014   4.584254   4.057838
    40  H    2.626763   2.594118   4.017660   4.731837   4.080246
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169885   0.000000
    23  C    1.524546   1.086017   0.000000
    24  H    2.187560   1.757820   1.086173   0.000000
    25  O    2.923398   2.686154   3.236634   3.738885   0.000000
    26  C    1.542709   2.897538   2.557565   2.786028   2.380040
    27  H    2.145509   3.104385   2.756942   3.759217   4.010351
    28  N    2.520848   3.759289   3.209771   2.926898   3.595833
    29  C    2.590498   2.808267   3.015844   3.200535   1.298189
    30  O    3.623395   3.603902   3.834217   3.710413   2.202710
    31  H    3.844527   3.252318   3.963069   4.362855   0.961591
    32  H    2.148677   1.752017   1.084604   1.746347   4.146966
    33  Cl   5.241677   5.216754   4.962761   4.062738   5.461769
    34  H    8.138378   9.276623   8.847857   8.330680   8.275116
    35  H    6.857154   7.952075   7.713893   7.434360   6.393624
    36  O    8.020444   8.454284   8.501498   8.122401   6.758030
    37  H    8.164438   8.365593   8.531008   8.169615   6.611015
    38  H    2.148763   3.770666   3.461887   3.821343   2.698141
    39  H    2.571506   3.513141   2.832682   2.270134   4.032987
    40  H    2.909373   4.529356   3.844876   3.628483   4.346040
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.478107   0.000000
    28  N    1.476623   4.604430   0.000000
    29  C    1.515038   4.282913   2.406585   0.000000
    30  O    2.398655   5.458886   2.637250   1.217349   0.000000
    31  H    3.218987   4.886031   4.271647   1.866229   2.286899
    32  H    3.484596   2.555278   4.097216   4.064987   4.917647
    33  Cl   4.428930   7.347473   3.350885   4.307925   3.569068
    34  H    6.827594  10.065172   5.683284   7.088769   6.437818
    35  H    5.375624   8.664514   4.661515   5.379843   4.785449
    36  O    6.507926   9.926821   5.921281   5.894951   4.888193
    37  H    6.680475  10.039764   6.223948   5.863532   4.791741
    38  H    1.087383   3.614261   2.076429   2.075293   2.940324
    39  H    2.062213   4.660692   1.010719   2.907663   3.091867
    40  H    2.048262   4.791948   1.007945   3.230630   3.519209
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.872527   0.000000
    33  Cl   5.652104   5.802828   0.000000
    34  H    8.529035   9.727858   5.505226   0.000000
    35  H    6.570696   8.689303   5.324506   2.483953   0.000000
    36  O    6.561999   9.566127   5.331571   3.949082   2.686737
    37  H    6.284528   9.609365   5.455067   4.869746   3.529057
    38  H    3.529139   4.276218   5.230678   6.721466   5.078295
    39  H    4.691977   3.629185   2.952836   6.134868   5.419072
    40  H    5.079016   4.589700   3.971840   5.366644   4.517118
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961484   0.000000
    38  H    6.490131   6.732450   0.000000
    39  H    6.510245   6.776083   2.890690   0.000000
    40  H    6.196576   6.630570   2.224929   1.610994   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.20D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.684593    0.651759    0.719763
      2          6           0       -4.076691    0.111445    1.108242
      3          6           0       -5.165353    1.177192    1.051068
      4          1           0       -4.883104    2.060523    1.616131
      5          1           0       -6.076797    0.780466    1.486398
      6          1           0       -5.383795    1.477470    0.033324
      7          6           0       -4.469342   -1.135211    0.320854
      8          1           0       -3.705761   -1.908220    0.348307
      9          1           0       -4.667523   -0.897625   -0.720978
     10          1           0       -5.375759   -1.560130    0.738250
     11          6           0       -2.457071    0.866106   -0.752030
     12          8           0       -1.446140    0.489418   -1.306997
     13          7           0       -1.583248   -0.201236    1.200175
     14          1           0       -1.310418    0.105014    2.120080
     15          1           0       -1.903508   -1.152586    1.305918
     16         29           0        0.003934   -0.303783   -0.138485
     17          1           0        3.994590   -0.470137    2.016895
     18          1           0        4.760381    1.874932    1.940056
     19          1           0        5.304787    1.653787    0.281551
     20          6           0        5.110053    1.143466    1.217400
     21          6           0        4.102280    0.011710    1.047527
     22          1           0        4.783069   -0.590186   -0.922916
     23          6           0        4.592302   -1.032345    0.050498
     24          1           0        3.888554   -1.848860   -0.082968
     25          8           0        3.359826    1.664842   -1.246415
     26          6           0        2.682976    0.527109    0.731470
     27          1           0        6.049164    0.738729    1.580720
     28          7           0        1.620862   -0.428854    1.103576
     29          6           0        2.433502    0.932703   -0.706791
     30          8           0        1.414391    0.633250   -1.301501
     31          1           0        3.109667    1.919317   -2.139343
     32          1           0        5.521981   -1.466387    0.402167
     33         17           0       -0.031292   -2.597745   -0.844429
     34          1           0       -3.958670   -0.168822    2.152828
     35          1           0       -2.559302    1.633058    1.170474
     36          8           0       -3.394976    1.504050   -1.379734
     37          1           0       -3.165561    1.620980   -2.306097
     38          1           0        2.513346    1.435116    1.305185
     39          1           0        1.940951   -1.380196    0.985071
     40          1           0        1.405092   -0.330318    2.083212
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6559138      0.1662739      0.1579108
 Leave Link  202 at Fri Jul 30 08:21:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2145.1134610250 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2779
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.62D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     203
 GePol: Fraction of low-weight points (<1% of avg)   =       7.30%
 GePol: Cavity surface area                          =    373.239 Ang**2
 GePol: Cavity volume                                =    400.840 Ang**3
 Leave Link  301 at Fri Jul 30 08:21:42 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.96D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   587 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 08:21:43 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 08:21:43 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.981686    0.190501    0.000920   -0.001045 Ang=  21.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992291    0.123882    0.001424   -0.003170 Ang=  14.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.52D-01
 Max alpha theta=  7.494 degrees.
 Max  beta theta=  7.628 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Leave Link  401 at Fri Jul 30 08:21:46 2021, MaxMem=  4294967296 cpu:        36.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23168523.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   2778.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   2520    794.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.01D-14 for   2778.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.78D-09 for   1703   1634.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.22D-15 for    136.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.96D-15 for   2768    568.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    434.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.67D-16 for   2777   2650.
 E= -2904.84034151789    
 DIIS: error= 1.19D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2904.84034151789     IErMin= 1 ErrMin= 1.19D-02
 ErrMax= 1.19D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-01 BMatP= 6.86D-01
 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.835 Goal=   None    Shift=    0.000
 Gap=   324.930 Goal=   None    Shift=    0.000
 GapD=  102.835 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=5.45D-03 MaxDP=8.96D-01              OVMax= 6.42D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.49D-03    CP:  9.50D-01
 E= -2904.95732201511     Delta-E=       -0.116980497226 Rises=F Damp=T
 DIIS: error= 6.22D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.95732201511     IErMin= 2 ErrMin= 6.22D-03
 ErrMax= 6.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 6.86D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.22D-02
 Coeff-Com: -0.121D+01 0.221D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.113D+01 0.213D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.82D-03 MaxDP=4.09D-01 DE=-1.17D-01 OVMax= 1.57D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.09D-04    CP:  9.03D-01  2.02D+00
 E= -2905.09852098389     Delta-E=       -0.141198968781 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.09852098389     IErMin= 3 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-03 BMatP= 2.16D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com: -0.528D+00 0.931D+00 0.597D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.523D+00 0.922D+00 0.601D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=2.68D-02 DE=-1.41D-01 OVMax= 8.98D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.76D-04    CP:  9.05D-01  2.05D+00  9.29D-01
 E= -2905.10014399698     Delta-E=       -0.001623013084 Rises=F Damp=F
 DIIS: error= 4.98D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10014399698     IErMin= 4 ErrMin= 4.98D-04
 ErrMax= 4.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-04 BMatP= 8.84D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03
 Coeff-Com:  0.917D-02-0.286D-01 0.217D+00 0.802D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.913D-02-0.284D-01 0.216D+00 0.803D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.00D-05 MaxDP=1.26D-02 DE=-1.62D-03 OVMax= 4.11D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.29D-05    CP:  9.06D-01  2.05D+00  9.90D-01  1.05D+00
 E= -2905.10032619303     Delta-E=       -0.000182196051 Rises=F Damp=F
 DIIS: error= 2.35D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10032619303     IErMin= 5 ErrMin= 2.35D-04
 ErrMax= 2.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 8.61D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
 Coeff-Com:  0.451D-01-0.856D-01 0.593D-01 0.385D+00 0.596D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.450D-01-0.854D-01 0.591D-01 0.384D+00 0.597D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.78D-05 MaxDP=3.19D-03 DE=-1.82D-04 OVMax= 1.56D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  9.06D-01  2.04D+00  1.00D+00  1.03D+00  8.53D-01
 E= -2905.10036220386     Delta-E=       -0.000036010831 Rises=F Damp=F
 DIIS: error= 2.22D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10036220386     IErMin= 6 ErrMin= 2.22D-04
 ErrMax= 2.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.36D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
 Coeff-Com:  0.136D-01-0.246D-01-0.761D-02 0.205D-01 0.187D+00 0.811D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.136D-01-0.246D-01-0.759D-02 0.204D-01 0.186D+00 0.812D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=2.37D-03 DE=-3.60D-05 OVMax= 1.77D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  9.06D-01  2.04D+00  1.01D+00  1.05D+00  9.56D-01
                    CP:  1.03D+00
 E= -2905.10037669234     Delta-E=       -0.000014488485 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10037669234     IErMin= 7 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-06 BMatP= 1.60D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com: -0.383D-02 0.774D-02-0.138D-01-0.651D-01-0.553D-01 0.249D+00
 Coeff-Com:  0.881D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.383D-02 0.773D-02-0.138D-01-0.650D-01-0.552D-01 0.248D+00
 Coeff:      0.882D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.91D-03 DE=-1.45D-05 OVMax= 1.99D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.29D-06    CP:  9.06D-01  2.04D+00  1.01D+00  1.05D+00  1.04D+00
                    CP:  1.19D+00  1.48D+00
 E= -2905.10038969636     Delta-E=       -0.000013004013 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10038969636     IErMin= 8 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 8.40D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com: -0.642D-02 0.118D-01 0.680D-03-0.189D-01-0.791D-01-0.253D+00
 Coeff-Com:  0.109D+00 0.124D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.641D-02 0.118D-01 0.679D-03-0.188D-01-0.790D-01-0.252D+00
 Coeff:      0.109D+00 0.124D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=2.40D-03 DE=-1.30D-05 OVMax= 2.83D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  9.06D-01  2.04D+00  1.02D+00  1.06D+00  1.11D+00
                    CP:  1.35D+00  2.19D+00  2.27D+00
 E= -2905.10040640217     Delta-E=       -0.000016705809 Rises=F Damp=F
 DIIS: error= 1.75D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10040640217     IErMin= 9 ErrMin= 1.75D-04
 ErrMax= 1.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 6.42D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
 Coeff-Com:  0.201D-02-0.457D-02 0.179D-01 0.744D-01 0.333D-01-0.463D+00
 Coeff-Com: -0.997D+00 0.603D+00 0.173D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.200D-02-0.456D-02 0.179D-01 0.742D-01 0.332D-01-0.462D+00
 Coeff:     -0.996D+00 0.602D+00 0.173D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=4.36D-03 DE=-1.67D-05 OVMax= 6.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  9.06D-01  2.04D+00  1.02D+00  1.07D+00  1.24D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10043609136     Delta-E=       -0.000029689193 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10043609136     IErMin=10 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 5.30D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
 Coeff-Com:  0.144D-01-0.273D-01 0.153D-01 0.101D+00 0.186D+00 0.338D-01
 Coeff-Com: -0.118D+01-0.193D+01 0.211D+01 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.143D-01-0.272D-01 0.153D-01 0.100D+00 0.185D+00 0.338D-01
 Coeff:     -0.117D+01-0.193D+01 0.211D+01 0.167D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.14D-05 MaxDP=9.99D-03 DE=-2.97D-05 OVMax= 1.27D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.11D-05    CP:  9.06D-01  2.04D+00  1.03D+00  1.10D+00  1.54D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10046985889     Delta-E=       -0.000033767535 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10046985889     IErMin=11 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 3.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-02-0.108D-01 0.332D-02 0.271D-01 0.695D-01 0.106D+00
 Coeff-Com: -0.249D+00-0.937D+00 0.442D+00 0.762D+00 0.780D+00
 Coeff:      0.574D-02-0.108D-01 0.332D-02 0.271D-01 0.695D-01 0.106D+00
 Coeff:     -0.249D+00-0.937D+00 0.442D+00 0.762D+00 0.780D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=2.09D-03 DE=-3.38D-05 OVMax= 2.99D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.67D-06    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.61D+00
                    CP:  2.36D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00
 E= -2905.10047233994     Delta-E=       -0.000002481047 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10047233994     IErMin=12 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 7.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-02 0.197D-02-0.160D-02-0.109D-01-0.156D-01 0.200D-01
 Coeff-Com:  0.166D+00 0.746D-01-0.224D+00-0.168D+00 0.177D+00 0.982D+00
 Coeff:     -0.101D-02 0.197D-02-0.160D-02-0.109D-01-0.156D-01 0.200D-01
 Coeff:      0.166D+00 0.746D-01-0.224D+00-0.168D+00 0.177D+00 0.982D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.38D-06 MaxDP=8.99D-04 DE=-2.48D-06 OVMax= 1.10D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.64D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  1.27D+00
 E= -2905.10047275318     Delta-E=       -0.000000413234 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10047275318     IErMin=13 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-08 BMatP= 1.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.909D-03 0.170D-02-0.401D-03-0.334D-02-0.101D-01-0.236D-01
 Coeff-Com:  0.345D-01 0.123D+00 0.645D-02-0.202D+00-0.136D+00 0.163D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.909D-03 0.170D-02-0.401D-03-0.334D-02-0.101D-01-0.236D-01
 Coeff:      0.345D-01 0.123D+00 0.645D-02-0.202D+00-0.136D+00 0.163D+00
 Coeff:      0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=6.88D-04 DE=-4.13D-07 OVMax= 6.28D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.65D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.38D+00  1.48D+00
 E= -2905.10047286237     Delta-E=       -0.000000109193 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10047286237     IErMin=14 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-08 BMatP= 5.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.956D-04-0.185D-03 0.569D-04 0.122D-02 0.131D-02-0.346D-02
 Coeff-Com: -0.172D-01 0.435D-02 0.134D-01 0.279D-02-0.936D-02-0.609D-01
 Coeff-Com:  0.149D+00 0.919D+00
 Coeff:      0.956D-04-0.185D-03 0.569D-04 0.122D-02 0.131D-02-0.346D-02
 Coeff:     -0.172D-01 0.435D-02 0.134D-01 0.279D-02-0.936D-02-0.609D-01
 Coeff:      0.149D+00 0.919D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=1.20D-04 DE=-1.09D-07 OVMax= 1.08D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.21D-07    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.66D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.41D+00  1.42D+00  9.33D-01
 E= -2905.10047288557     Delta-E=       -0.000000023201 Rises=F Damp=F
 DIIS: error= 9.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10047288557     IErMin=15 ErrMin= 9.34D-06
 ErrMax= 9.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-03-0.219D-03 0.350D-04 0.356D-03 0.106D-02 0.376D-02
 Coeff-Com: -0.377D-02-0.103D-01-0.131D-01 0.370D-01 0.265D-01-0.538D-01
 Coeff-Com: -0.271D+00 0.190D+00 0.109D+01
 Coeff:      0.117D-03-0.219D-03 0.350D-04 0.356D-03 0.106D-02 0.376D-02
 Coeff:     -0.377D-02-0.103D-01-0.131D-01 0.370D-01 0.265D-01-0.538D-01
 Coeff:     -0.271D+00 0.190D+00 0.109D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=5.35D-05 DE=-2.32D-08 OVMax= 1.34D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.66D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.42D+00  1.49D+00  1.07D+00  1.51D+00
 E= -2905.10047291000     Delta-E=       -0.000000024425 Rises=F Damp=F
 DIIS: error= 8.16D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10047291000     IErMin=16 ErrMin= 8.16D-06
 ErrMax= 8.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-09 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-03 0.212D-03-0.554D-04-0.135D-02-0.174D-02 0.369D-02
 Coeff-Com:  0.180D-01-0.533D-03-0.170D-01 0.292D-03 0.151D-01 0.306D-01
 Coeff-Com: -0.272D+00-0.753D+00 0.588D+00 0.139D+01
 Coeff:     -0.110D-03 0.212D-03-0.554D-04-0.135D-02-0.174D-02 0.369D-02
 Coeff:      0.180D-01-0.533D-03-0.170D-01 0.292D-03 0.151D-01 0.306D-01
 Coeff:     -0.272D+00-0.753D+00 0.588D+00 0.139D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.27D-07 MaxDP=9.60D-05 DE=-2.44D-08 OVMax= 2.39D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.17D-07    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.66D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.44D+00  1.57D+00  1.27D+00  2.30D+00
                    CP:  2.35D+00
 E= -2905.10047294399     Delta-E=       -0.000000033994 Rises=F Damp=F
 DIIS: error= 5.88D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10047294399     IErMin=17 ErrMin= 5.88D-06
 ErrMax= 5.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 9.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03 0.300D-03-0.127D-03-0.108D-02-0.176D-02-0.107D-03
 Coeff-Com:  0.114D-01 0.661D-02 0.347D-02-0.379D-01-0.186D-01 0.102D+00
 Coeff-Com:  0.223D+00-0.519D+00-0.104D+01 0.438D+00 0.183D+01
 Coeff:     -0.158D-03 0.300D-03-0.127D-03-0.108D-02-0.176D-02-0.107D-03
 Coeff:      0.114D-01 0.661D-02 0.347D-02-0.379D-01-0.186D-01 0.102D+00
 Coeff:      0.223D+00-0.519D+00-0.104D+01 0.438D+00 0.183D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.24D-04 DE=-3.40D-08 OVMax= 3.78D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.66D+00
                    CP:  2.42D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00  1.48D+00  1.56D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  2.38D+00
 E= -2905.10047297677     Delta-E=       -0.000000032777 Rises=F Damp=F
 DIIS: error= 2.53D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10047297677     IErMin=18 ErrMin= 2.53D-06
 ErrMax= 2.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 5.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-04-0.254D-04-0.249D-04 0.272D-03 0.197D-03-0.105D-02
 Coeff-Com: -0.644D-02 0.624D-02-0.851D-03-0.356D-02-0.197D-01 0.375D-01
 Coeff-Com:  0.213D+00 0.142D+00-0.652D+00-0.463D+00 0.643D+00 0.110D+01
 Coeff:      0.133D-04-0.254D-04-0.249D-04 0.272D-03 0.197D-03-0.105D-02
 Coeff:     -0.644D-02 0.624D-02-0.851D-03-0.356D-02-0.197D-01 0.375D-01
 Coeff:      0.213D+00 0.142D+00-0.652D+00-0.463D+00 0.643D+00 0.110D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.80D-07 MaxDP=7.92D-05 DE=-3.28D-08 OVMax= 1.98D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.67D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.51D+00  1.53D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.76D+00
 E= -2905.10047298402     Delta-E=       -0.000000007253 Rises=F Damp=F
 DIIS: error= 7.60D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10047298402     IErMin=19 ErrMin= 7.60D-07
 ErrMax= 7.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 2.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-04-0.937D-04 0.682D-04 0.417D-03 0.515D-03-0.413D-03
 Coeff-Com: -0.578D-02 0.100D-02-0.173D-02 0.147D-01-0.538D-02-0.330D-01
 Coeff-Com: -0.484D-01 0.186D+00 0.275D+00-0.166D+00-0.551D+00 0.757D-01
 Coeff-Com:  0.126D+01
 Coeff:      0.486D-04-0.937D-04 0.682D-04 0.417D-03 0.515D-03-0.413D-03
 Coeff:     -0.578D-02 0.100D-02-0.173D-02 0.147D-01-0.538D-02-0.330D-01
 Coeff:     -0.484D-01 0.186D+00 0.275D+00-0.166D+00-0.551D+00 0.757D-01
 Coeff:      0.126D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=4.18D-05 DE=-7.25D-09 OVMax= 7.85D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  9.06D-01  2.04D+00  1.04D+00  1.11D+00  1.67D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.52D+00  1.54D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.69D+00
 E= -2905.10047298513     Delta-E=       -0.000000001109 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10047298513     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 3.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.367D-04 0.315D-04 0.115D-03 0.233D-03 0.142D-03
 Coeff-Com: -0.857D-03-0.333D-02 0.302D-02 0.356D-02 0.261D-02-0.143D-01
 Coeff-Com: -0.423D-01 0.174D-01 0.140D+00 0.302D-01-0.188D+00-0.128D+00
 Coeff-Com:  0.255D+00 0.924D+00
 Coeff:      0.192D-04-0.367D-04 0.315D-04 0.115D-03 0.233D-03 0.142D-03
 Coeff:     -0.857D-03-0.333D-02 0.302D-02 0.356D-02 0.261D-02-0.143D-01
 Coeff:     -0.423D-01 0.174D-01 0.140D+00 0.302D-01-0.188D+00-0.128D+00
 Coeff:      0.255D+00 0.924D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.60D-08 MaxDP=1.27D-05 DE=-1.11D-09 OVMax= 1.27D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10047298524     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 9.88D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10047298524     IErMin=20 ErrMin= 9.88D-08
 ErrMax= 9.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.542D-06-0.673D-05-0.318D-04-0.281D-05 0.159D-03 0.773D-03
 Coeff-Com: -0.122D-02 0.105D-02-0.188D-02 0.220D-02 0.354D-02 0.830D-03
 Coeff-Com: -0.292D-01-0.256D-01 0.307D-01 0.690D-01-0.301D-01-0.188D+00
 Coeff-Com:  0.119D+00 0.105D+01
 Coeff:      0.542D-06-0.673D-05-0.318D-04-0.281D-05 0.159D-03 0.773D-03
 Coeff:     -0.122D-02 0.105D-02-0.188D-02 0.220D-02 0.354D-02 0.830D-03
 Coeff:     -0.292D-01-0.256D-01 0.307D-01 0.690D-01-0.301D-01-0.188D+00
 Coeff:      0.119D+00 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.63D-08 MaxDP=3.90D-06 DE=-1.15D-10 OVMax= 2.77D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00
 E= -2905.10047298529     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 9.20D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10047298529     IErMin=20 ErrMin= 9.20D-08
 ErrMax= 9.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-05 0.377D-05-0.745D-05-0.447D-04-0.115D-03 0.706D-03
 Coeff-Com: -0.737D-03-0.382D-03-0.530D-03 0.357D-02 0.109D-01-0.271D-02
 Coeff-Com: -0.372D-01-0.102D-01 0.511D-01 0.347D-01-0.813D-01-0.267D+00
 Coeff-Com:  0.118D+00 0.118D+01
 Coeff:     -0.486D-05 0.377D-05-0.745D-05-0.447D-04-0.115D-03 0.706D-03
 Coeff:     -0.737D-03-0.382D-03-0.530D-03 0.357D-02 0.109D-01-0.271D-02
 Coeff:     -0.372D-01-0.102D-01 0.511D-01 0.347D-01-0.813D-01-0.267D+00
 Coeff:      0.118D+00 0.118D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.69D-06 DE=-5.00D-11 OVMax= 1.21D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.73D-09    CP:  1.00D+00  1.52D+00
 E= -2905.10047298532     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 8.23D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10047298532     IErMin=20 ErrMin= 8.23D-08
 ErrMax= 8.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 3.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-05-0.399D-05-0.473D-04-0.161D-03 0.390D-03-0.240D-03
 Coeff-Com:  0.232D-03-0.785D-03-0.359D-03 0.213D-02 0.590D-02-0.186D-02
 Coeff-Com: -0.763D-02-0.457D-02 0.115D-01 0.217D-01-0.637D-01-0.198D+00
 Coeff-Com:  0.182D+00 0.105D+01
 Coeff:      0.373D-05-0.399D-05-0.473D-04-0.161D-03 0.390D-03-0.240D-03
 Coeff:      0.232D-03-0.785D-03-0.359D-03 0.213D-02 0.590D-02-0.186D-02
 Coeff:     -0.763D-02-0.457D-02 0.115D-01 0.217D-01-0.637D-01-0.198D+00
 Coeff:      0.182D+00 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.07D-09 MaxDP=1.16D-06 DE=-2.46D-11 OVMax= 8.39D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.83D-09    CP:  1.00D+00  1.67D+00  1.50D+00
 E= -2905.10047298543     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 7.16D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10047298543     IErMin=20 ErrMin= 7.16D-08
 ErrMax= 7.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-13 BMatP= 1.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.504D-05 0.379D-05-0.313D-04-0.108D-03 0.192D-03 0.132D-03
 Coeff-Com: -0.157D-03-0.111D-02-0.158D-02 0.381D-02 0.807D-02-0.168D-02
 Coeff-Com: -0.145D-01-0.363D-02 0.305D-01 0.497D-01-0.110D+00-0.289D+00
 Coeff-Com:  0.378D+00 0.951D+00
 Coeff:      0.504D-05 0.379D-05-0.313D-04-0.108D-03 0.192D-03 0.132D-03
 Coeff:     -0.157D-03-0.111D-02-0.158D-02 0.381D-02 0.807D-02-0.168D-02
 Coeff:     -0.145D-01-0.363D-02 0.305D-01 0.497D-01-0.110D+00-0.289D+00
 Coeff:      0.378D+00 0.951D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.04D-09 MaxDP=6.12D-07 DE=-1.15D-10 OVMax= 7.50D-07

 Error on total polarization charges =  0.01698
 SCF Done:  E(UBHandHLYP) =  -2905.10047299     A.U. after   24 cycles
            NFock= 24  Conv=0.40D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.900695871811D+03 PE=-1.116433758548D+04 EE= 3.213427779662D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 08:33:07 2021, MaxMem=  4294967296 cpu:     10854.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.84673316D+02


 **** Warning!!: The largest beta MO coefficient is  0.85561477D+02

 Leave Link  801 at Fri Jul 30 08:33:07 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 08:33:12 2021, MaxMem=  4294967296 cpu:        73.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 08:33:12 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 08:47:15 2021, MaxMem=  4294967296 cpu:     13463.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.57D+02 2.12D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.21D+01 5.85D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-01 8.61D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.40D-03 4.60D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.22D-05 6.55D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 4.61D-07 4.10D-05.
    106 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.32D-09 4.16D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.98D-11 5.35D-07.
      4 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.80D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.58D-15 3.56D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 9.47D-16 1.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.75 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 10:05:13 2021, MaxMem=  4294967296 cpu:     74823.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Fri Jul 30 10:05:32 2021, MaxMem=  4294967296 cpu:       293.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 10:05:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 10:15:08 2021, MaxMem=  4294967296 cpu:      9219.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 8.33807005D-02 4.24494884D+00 3.03533441D+00
 Polarizability= 2.42270647D+02-3.84595222D-01 2.06248106D+02
                 8.96169602D-01 8.03293406D-02 2.01734695D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000293593   -0.001259671    0.000065491
      2        6           0.000029061   -0.000553232   -0.000306910
      3        6          -0.000131179    0.000076199   -0.000080752
      4        1           0.000003283   -0.000057066    0.000032268
      5        1          -0.000036392   -0.000064312   -0.000025017
      6        1          -0.000014899   -0.000153359   -0.000027680
      7        6           0.000549004    0.000180365    0.000518364
      8        1          -0.000425227    0.000001676   -0.000280890
      9        1           0.000053803   -0.000165093   -0.000019696
     10        1           0.000186592    0.000055921   -0.000141885
     11        6          -0.002643462    0.000141596   -0.000078484
     12        8           0.004271398    0.004081905    0.000759187
     13        7           0.000519884   -0.002579231   -0.000323434
     14        1           0.000306569   -0.000264787   -0.000894980
     15        1           0.000662335    0.000256329   -0.000468970
     16       29          -0.003074621   -0.000834316    0.000880443
     17        1           0.000140763    0.000033687    0.000153539
     18        1           0.000111641   -0.000073622    0.000022257
     19        1          -0.000027810    0.000044344    0.000025714
     20        6          -0.000036971   -0.000058253   -0.000031323
     21        6          -0.000030479   -0.000096653    0.000086262
     22        1           0.000085800   -0.000066745   -0.000012658
     23        6           0.000160876    0.000430796   -0.000533738
     24        1          -0.000494859    0.000006337   -0.000278106
     25        8          -0.000615196   -0.000117705   -0.000595734
     26        6          -0.000657622    0.000903186    0.000707903
     27        1          -0.000033582    0.000067373   -0.000009533
     28        7           0.000369154    0.001255449    0.000794811
     29        6          -0.001635610    0.000380979    0.000150954
     30        8           0.002926758   -0.002886142   -0.001028360
     31        1           0.000254397   -0.000083813   -0.000138936
     32        1           0.000040154   -0.000077732    0.000044428
     33       17           0.000093817    0.000484548   -0.000073546
     34        1          -0.000365985    0.000164781   -0.000162672
     35        1          -0.000315398    0.000175720   -0.000017566
     36        8          -0.000521820    0.000397877    0.000845947
     37        1           0.000150701   -0.000116000   -0.000053090
     38        1          -0.000203774    0.000410639   -0.000291638
     39        1           0.000425384    0.000252867    0.000343957
     40        1           0.000217108   -0.000294841    0.000444073
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004271398 RMS     0.000888061
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 10:15:08 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003624047 RMS     0.000479558
 Search for a local minimum.
 Step number  13 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47956D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.75D-04 DEPred=-5.09D-04 R=-1.33D+00
 Trust test=-1.33D+00 RLast= 1.27D+00 DXMaxT set to 7.50D-01
 ITU= -1 -1  0  0  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.87496.
 Iteration  1 RMS(Cart)=  0.28193185 RMS(Int)=  0.01675156
 Iteration  2 RMS(Cart)=  0.05627169 RMS(Int)=  0.00040614
 Iteration  3 RMS(Cart)=  0.00109681 RMS(Int)=  0.00013755
 Iteration  4 RMS(Cart)=  0.00000042 RMS(Int)=  0.00013755
 ITry= 1 IFail=0 DXMaxC= 9.47D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91581   0.00036   0.00320   0.00000   0.00320   2.91901
    R2        2.84332   0.00236   0.00756   0.00000   0.00743   2.85075
    R3        2.78461   0.00080   0.00419   0.00000   0.00429   2.78890
    R4        2.05432  -0.00016  -0.00214   0.00000  -0.00214   2.05218
    R5        2.88099   0.00010  -0.00023   0.00000  -0.00023   2.88076
    R6        2.88349  -0.00005   0.00007   0.00000   0.00007   2.88357
    R7        2.05593  -0.00005  -0.00024   0.00000  -0.00024   2.05569
    R8        2.05210   0.00006   0.00031   0.00000   0.00031   2.05241
    R9        2.05071   0.00005   0.00007   0.00000   0.00007   2.05078
   R10        2.04727  -0.00013   0.00015   0.00000   0.00015   2.04742
   R11        2.05394  -0.00011  -0.00085   0.00000  -0.00085   2.05310
   R12        2.05376  -0.00015   0.00031   0.00000   0.00031   2.05407
   R13        2.04960  -0.00010   0.00004   0.00000   0.00004   2.04964
   R14        2.29262   0.00362   0.00527   0.00000   0.00508   2.29770
   R15        2.44984   0.00086   0.00081   0.00000   0.00081   2.45065
   R16        3.82515   0.00057  -0.01321   0.00000  -0.01325   3.81190
   R17        1.90333   0.00039   0.00051   0.00000   0.00051   1.90384
   R18        1.90742   0.00030   0.00055   0.00000   0.00055   1.90797
   R19        3.92848   0.00058  -0.04577   0.00000  -0.04558   3.88290
   R20        3.86023  -0.00122   0.02059   0.00000   0.02037   3.88060
   R21        3.88201  -0.00031  -0.06005   0.00000  -0.06023   3.82178
   R22        4.53608   0.00037   0.09842   0.00000   0.09842   4.63449
   R23        2.05576  -0.00016  -0.00102   0.00000  -0.00102   2.05474
   R24        2.05237   0.00003   0.00001   0.00000   0.00001   2.05238
   R25        2.04768   0.00004  -0.00080   0.00000  -0.00080   2.04688
   R26        2.88165   0.00003   0.00016   0.00000   0.00016   2.88181
   R27        2.05080  -0.00004  -0.00001   0.00000  -0.00001   2.05079
   R28        2.88097   0.00045   0.00293   0.00000   0.00293   2.88390
   R29        2.91530   0.00011  -0.00196   0.00000  -0.00196   2.91334
   R30        2.05227  -0.00004   0.00018   0.00000   0.00018   2.05246
   R31        2.05257   0.00049   0.00085   0.00000   0.00085   2.05342
   R32        2.04961   0.00003   0.00020   0.00000   0.00020   2.04980
   R33        2.45322  -0.00078  -0.00310   0.00000  -0.00310   2.45012
   R34        1.81714  -0.00020  -0.00016   0.00000  -0.00016   1.81698
   R35        2.79041  -0.00136  -0.00623   0.00000  -0.00612   2.78430
   R36        2.86301  -0.00126  -0.00739   0.00000  -0.00709   2.85592
   R37        2.05486  -0.00045   0.00006   0.00000   0.00006   2.05491
   R38        1.90998  -0.00002  -0.00040   0.00000  -0.00040   1.90959
   R39        1.90474   0.00008   0.00002   0.00000   0.00002   1.90476
   R40        2.30046  -0.00226  -0.00068   0.00000  -0.00054   2.29992
   R41        1.81694  -0.00007  -0.00007   0.00000  -0.00007   1.81687
    A1        2.01816   0.00001  -0.01382   0.00000  -0.01394   2.00422
    A2        1.97092  -0.00030  -0.00789   0.00000  -0.00804   1.96288
    A3        1.89198   0.00001   0.00086   0.00000   0.00094   1.89292
    A4        1.86330   0.00006   0.01039   0.00000   0.01075   1.87405
    A5        1.83333   0.00012   0.00428   0.00000   0.00421   1.83754
    A6        1.87677   0.00014   0.00832   0.00000   0.00825   1.88502
    A7        1.97145   0.00025  -0.00065   0.00000  -0.00065   1.97081
    A8        1.96963  -0.00053  -0.00475   0.00000  -0.00475   1.96488
    A9        1.80706   0.00030   0.00210   0.00000   0.00210   1.80916
   A10        1.94768   0.00022   0.00241   0.00000   0.00241   1.95009
   A11        1.86874  -0.00026   0.00011   0.00000   0.00011   1.86885
   A12        1.88904   0.00002   0.00109   0.00000   0.00109   1.89013
   A13        1.94284  -0.00002  -0.00008   0.00000  -0.00008   1.94276
   A14        1.90620  -0.00001  -0.00022   0.00000  -0.00022   1.90598
   A15        1.95300   0.00011   0.00084   0.00000   0.00084   1.95384
   A16        1.88277  -0.00002  -0.00019   0.00000  -0.00019   1.88258
   A17        1.89207  -0.00005  -0.00056   0.00000  -0.00056   1.89151
   A18        1.88477  -0.00002   0.00019   0.00000   0.00019   1.88495
   A19        1.96844   0.00043  -0.00021   0.00000  -0.00021   1.96823
   A20        1.94227  -0.00016  -0.00158   0.00000  -0.00158   1.94068
   A21        1.91405   0.00007   0.00003   0.00000   0.00003   1.91408
   A22        1.88367  -0.00003  -0.00040   0.00000  -0.00040   1.88327
   A23        1.87419  -0.00038   0.00329   0.00000   0.00329   1.87748
   A24        1.87776   0.00004  -0.00101   0.00000  -0.00101   1.87675
   A25        2.12849  -0.00029   0.00979   0.00000   0.01005   2.13854
   A26        2.02009   0.00056  -0.00750   0.00000  -0.00763   2.01246
   A27        2.13430  -0.00027  -0.00226   0.00000  -0.00239   2.13191
   A28        2.04265  -0.00088  -0.01812   0.00000  -0.01763   2.02502
   A29        1.90098   0.00045   0.00814   0.00000   0.00779   1.90876
   A30        1.92049   0.00014   0.00337   0.00000   0.00325   1.92374
   A31        1.97062   0.00011   0.00216   0.00000   0.00298   1.97360
   A32        1.85131  -0.00011   0.00153   0.00000   0.00166   1.85298
   A33        1.97829  -0.00020   0.00760   0.00000   0.00738   1.98567
   A34        1.83715  -0.00044  -0.02420   0.00000  -0.02446   1.81268
   A35        1.37501   0.00098   0.03024   0.00000   0.03043   1.40543
   A36        2.79946   0.00015   0.05939   0.00000   0.05954   2.85900
   A37        1.55709   0.00006   0.03907   0.00000   0.03874   1.59584
   A38        1.76624  -0.00054  -0.00754   0.00000  -0.00781   1.75843
   A39        1.78833  -0.00062   0.00519   0.00000   0.00631   1.79464
   A40        2.61848   0.00067   0.18114   0.00000   0.18116   2.79964
   A41        1.79806  -0.00025  -0.10185   0.00000  -0.10191   1.69615
   A42        1.39864  -0.00015   0.00143   0.00000   0.00207   1.40071
   A43        1.70311   0.00031  -0.05242   0.00000  -0.05236   1.65074
   A44        1.85406  -0.00028  -0.07590   0.00000  -0.07592   1.77814
   A45        1.89161  -0.00003   0.00053   0.00000   0.00053   1.89214
   A46        1.94036   0.00020   0.00112   0.00000   0.00112   1.94148
   A47        1.88287  -0.00004  -0.00083   0.00000  -0.00083   1.88203
   A48        1.95206  -0.00007   0.00258   0.00000   0.00258   1.95464
   A49        1.88522   0.00004  -0.00026   0.00000  -0.00026   1.88495
   A50        1.90963  -0.00009  -0.00326   0.00000  -0.00326   1.90637
   A51        1.87014  -0.00008  -0.00331   0.00000  -0.00331   1.86683
   A52        1.88729  -0.00021   0.00259   0.00000   0.00259   1.88988
   A53        1.81261   0.00009  -0.00103   0.00000  -0.00104   1.81157
   A54        1.94841   0.00037   0.00049   0.00000   0.00049   1.94890
   A55        1.96371   0.00015   0.00737   0.00000   0.00737   1.97108
   A56        1.97199  -0.00035  -0.00626   0.00000  -0.00626   1.96574
   A57        1.94316   0.00009  -0.00219   0.00000  -0.00219   1.94097
   A58        1.96808  -0.00039   0.00280   0.00000   0.00280   1.97088
   A59        1.91508  -0.00007   0.00048   0.00000   0.00049   1.91557
   A60        1.88571   0.00019  -0.00103   0.00000  -0.00103   1.88468
   A61        1.87862   0.00000   0.00030   0.00000   0.00030   1.87892
   A62        1.86960   0.00021  -0.00041   0.00000  -0.00041   1.86919
   A63        1.92795   0.00029   0.00322   0.00000   0.00322   1.93118
   A64        1.97560  -0.00104  -0.00235   0.00000  -0.00255   1.97305
   A65        2.02130   0.00034   0.00063   0.00000   0.00059   2.02190
   A66        1.89062   0.00044   0.00191   0.00000   0.00197   1.89259
   A67        1.86931   0.00035  -0.00129   0.00000  -0.00105   1.86826
   A68        1.87071   0.00030   0.00187   0.00000   0.00191   1.87262
   A69        1.82517  -0.00032  -0.00047   0.00000  -0.00056   1.82461
   A70        1.95680  -0.00023   0.00707   0.00000   0.00697   1.96376
   A71        1.81009   0.00019  -0.02341   0.00000  -0.02343   1.78666
   A72        1.99932   0.00023   0.00719   0.00000   0.00728   2.00659
   A73        1.93053  -0.00047   0.00103   0.00000   0.00103   1.93156
   A74        1.91305   0.00013   0.00031   0.00000   0.00038   1.91343
   A75        1.84810   0.00014   0.00640   0.00000   0.00638   1.85448
   A76        2.01318  -0.00058   0.00512   0.00000   0.00498   2.01816
   A77        2.13295   0.00039  -0.00111   0.00000  -0.00125   2.13171
   A78        2.13621   0.00020  -0.00399   0.00000  -0.00372   2.13249
   A79        1.99371  -0.00005   0.02632   0.00000   0.02611   2.01981
   A80        1.93235  -0.00029  -0.00062   0.00000  -0.00062   1.93173
    D1       -1.33120  -0.00023  -0.02440   0.00000  -0.02428  -1.35548
    D2        0.89846  -0.00017  -0.02570   0.00000  -0.02558   0.87287
    D3        2.93682  -0.00022  -0.02546   0.00000  -0.02534   2.91148
    D4        2.79860  -0.00006  -0.02087   0.00000  -0.02098   2.77761
    D5       -1.25493   0.00000  -0.02217   0.00000  -0.02229  -1.27721
    D6        0.78343  -0.00005  -0.02192   0.00000  -0.02204   0.76139
    D7        0.72098  -0.00006  -0.02694   0.00000  -0.02695   0.69404
    D8        2.95064   0.00000  -0.02824   0.00000  -0.02825   2.92240
    D9       -1.29418  -0.00005  -0.02800   0.00000  -0.02800  -1.32218
   D10       -2.33492   0.00033   0.08998   0.00000   0.09000  -2.24492
   D11        0.83281   0.00035   0.08887   0.00000   0.08888   0.92169
   D12       -0.12598  -0.00002   0.07793   0.00000   0.07795  -0.04803
   D13        3.04175   0.00001   0.07681   0.00000   0.07683   3.11859
   D14        1.86363   0.00022   0.09390   0.00000   0.09394   1.95757
   D15       -1.25182   0.00025   0.09279   0.00000   0.09282  -1.15900
   D16       -1.56463   0.00008  -0.15329   0.00000  -0.15325  -1.71788
   D17        0.45787   0.00029  -0.14481   0.00000  -0.14490   0.31297
   D18        2.50471  -0.00010  -0.17154   0.00000  -0.17153   2.33318
   D19        2.48170   0.00024  -0.13772   0.00000  -0.13769   2.34401
   D20       -1.77899   0.00044  -0.12924   0.00000  -0.12934  -1.90833
   D21        0.26785   0.00006  -0.15597   0.00000  -0.15596   0.11189
   D22        0.52178   0.00000  -0.15150   0.00000  -0.15149   0.37030
   D23        2.54428   0.00021  -0.14302   0.00000  -0.14313   2.40114
   D24       -1.69207  -0.00017  -0.16975   0.00000  -0.16976  -1.86183
   D25       -0.90461  -0.00023  -0.01453   0.00000  -0.01453  -0.91914
   D26       -2.98171  -0.00019  -0.01410   0.00000  -0.01410  -2.99581
   D27        1.21559  -0.00023  -0.01472   0.00000  -0.01472   1.20087
   D28        3.13747   0.00010  -0.00952   0.00000  -0.00952   3.12795
   D29        1.06038   0.00014  -0.00909   0.00000  -0.00909   1.05128
   D30       -1.02551   0.00010  -0.00971   0.00000  -0.00971  -1.03522
   D31        1.07333   0.00011  -0.01227   0.00000  -0.01227   1.06106
   D32       -1.00376   0.00015  -0.01184   0.00000  -0.01184  -1.01560
   D33       -3.08965   0.00011  -0.01246   0.00000  -0.01246  -3.10211
   D34        0.89898   0.00015   0.00145   0.00000   0.00145   0.90043
   D35       -1.22090   0.00000   0.00328   0.00000   0.00328  -1.21762
   D36        2.98672   0.00000   0.00550   0.00000   0.00550   2.99222
   D37        3.14105   0.00024  -0.00137   0.00000  -0.00137   3.13968
   D38        1.02117   0.00008   0.00045   0.00000   0.00045   1.02163
   D39       -1.05439   0.00008   0.00267   0.00000   0.00267  -1.05171
   D40       -1.09019   0.00006   0.00084   0.00000   0.00083  -1.08935
   D41        3.07312  -0.00009   0.00266   0.00000   0.00266   3.07578
   D42        0.99756  -0.00009   0.00488   0.00000   0.00488   1.00244
   D43       -0.08955   0.00005   0.04569   0.00000   0.04576  -0.04379
   D44        3.02419   0.00003   0.04682   0.00000   0.04689   3.07108
   D45        3.11504  -0.00009   0.00345   0.00000   0.00346   3.11849
   D46       -0.00032  -0.00006   0.00215   0.00000   0.00214   0.00182
   D47        0.19206  -0.00003  -0.10680   0.00000  -0.10678   0.08528
   D48       -1.47781  -0.00094  -0.24206   0.00000  -0.24217  -1.71998
   D49       -2.46726  -0.00033  -0.27543   0.00000  -0.27552  -2.74279
   D50        1.95901  -0.00004  -0.20543   0.00000  -0.20545   1.75357
   D51       -0.25312  -0.00019   0.14463   0.00000   0.14452  -0.10860
   D52        2.53953   0.00004   0.21178   0.00000   0.21159   2.75112
   D53        0.93665   0.00125   0.12135   0.00000   0.12146   1.05811
   D54       -1.98191   0.00013   0.13230   0.00000   0.13212  -1.84980
   D55       -2.42529  -0.00074   0.12543   0.00000   0.12533  -2.29996
   D56        0.36736  -0.00050   0.19258   0.00000   0.19240   0.55976
   D57       -1.23552   0.00071   0.10215   0.00000   0.10227  -1.13325
   D58        2.12910  -0.00042   0.11310   0.00000   0.11293   2.24203
   D59        1.84224  -0.00024   0.13449   0.00000   0.13449   1.97672
   D60       -1.64830   0.00000   0.20164   0.00000   0.20156  -1.44674
   D61        3.03201   0.00121   0.11121   0.00000   0.11143  -3.13975
   D62        0.11344   0.00008   0.12216   0.00000   0.12209   0.23553
   D63       -0.69585   0.00024  -0.11721   0.00000  -0.11721  -0.81306
   D64       -2.77905   0.00081  -0.10791   0.00000  -0.10785  -2.88690
   D65        1.49850   0.00041  -0.10452   0.00000  -0.10448   1.39403
   D66       -2.29341  -0.00099  -0.26990   0.00000  -0.27003  -2.56344
   D67        1.90657  -0.00043  -0.26061   0.00000  -0.26067   1.64591
   D68       -0.09906  -0.00082  -0.25722   0.00000  -0.25729  -0.35635
   D69        0.31670  -0.00035  -0.08299   0.00000  -0.08301   0.23369
   D70       -1.76650   0.00022  -0.07370   0.00000  -0.07365  -1.84015
   D71        2.51105  -0.00017  -0.07031   0.00000  -0.07028   2.44077
   D72        2.15367  -0.00069  -0.15205   0.00000  -0.15213   2.00154
   D73        0.07047  -0.00013  -0.14275   0.00000  -0.14277  -0.07230
   D74       -1.93516  -0.00052  -0.13937   0.00000  -0.13940  -2.07456
   D75        2.62088   0.00058   0.13234   0.00000   0.13230   2.75318
   D76        1.47607  -0.00112   0.14081   0.00000   0.14052   1.61659
   D77       -0.23214   0.00035   0.08763   0.00000   0.08763  -0.14450
   D78       -1.89190   0.00002   0.12997   0.00000   0.12991  -1.76199
   D79       -1.06335  -0.00004  -0.01032   0.00000  -0.01032  -1.07368
   D80       -3.12664   0.00005  -0.01170   0.00000  -0.01170  -3.13834
   D81        0.91807   0.00010  -0.00971   0.00000  -0.00971   0.90836
   D82        3.10264  -0.00008  -0.01361   0.00000  -0.01361   3.08903
   D83        1.03935   0.00001  -0.01499   0.00000  -0.01499   1.02437
   D84       -1.19913   0.00005  -0.01299   0.00000  -0.01299  -1.21212
   D85        1.01452  -0.00003  -0.01274   0.00000  -0.01274   1.00177
   D86       -1.04877   0.00006  -0.01413   0.00000  -0.01413  -1.06289
   D87        2.99594   0.00011  -0.01213   0.00000  -0.01213   2.98381
   D88       -3.07381  -0.00005  -0.01068   0.00000  -0.01068  -3.08449
   D89        1.08646  -0.00008  -0.00973   0.00000  -0.00973   1.07672
   D90       -0.99596  -0.00004  -0.01136   0.00000  -0.01136  -1.00733
   D91       -1.02082  -0.00006  -0.01284   0.00000  -0.01284  -1.03366
   D92        3.13945  -0.00009  -0.01189   0.00000  -0.01189   3.12756
   D93        1.05703  -0.00005  -0.01352   0.00000  -0.01352   1.04351
   D94        1.21323   0.00016  -0.00756   0.00000  -0.00756   1.20568
   D95       -0.90969   0.00013  -0.00661   0.00000  -0.00661  -0.91630
   D96       -2.99211   0.00017  -0.00824   0.00000  -0.00824  -3.00035
   D97       -0.70997  -0.00021  -0.04010   0.00000  -0.04005  -0.75001
   D98       -2.87836  -0.00007  -0.03678   0.00000  -0.03685  -2.91521
   D99        1.36204  -0.00018  -0.03793   0.00000  -0.03791   1.32413
   D100      -2.72636  -0.00024  -0.03907   0.00000  -0.03901  -2.76538
   D101       1.38842  -0.00010  -0.03574   0.00000  -0.03581   1.35261
   D102      -0.65436  -0.00021  -0.03690   0.00000  -0.03688  -0.69123
   D103       1.33077  -0.00057  -0.04070   0.00000  -0.04064   1.29013
   D104      -0.83763  -0.00044  -0.03737   0.00000  -0.03745  -0.87507
   D105      -2.88040  -0.00055  -0.03853   0.00000  -0.03851  -2.91891
   D106      -3.08950  -0.00021  -0.00426   0.00000  -0.00422  -3.09372
   D107       0.00907  -0.00006  -0.00400   0.00000  -0.00403   0.00504
   D108      -2.58938   0.00017   0.07169   0.00000   0.07178  -2.51759
   D109      -0.57831  -0.00002   0.04763   0.00000   0.04763  -0.53068
   D110       1.45309  -0.00005   0.05623   0.00000   0.05625   1.50933
   D111      -0.34028   0.00013   0.06977   0.00000   0.06985  -0.27043
   D112       1.67078  -0.00007   0.04571   0.00000   0.04570   1.71648
   D113      -2.58100  -0.00009   0.05430   0.00000   0.05431  -2.52669
   D114       1.61032   0.00006   0.06948   0.00000   0.06960   1.67991
   D115      -2.66181  -0.00014   0.04542   0.00000   0.04545  -2.61636
   D116      -0.63040  -0.00017   0.05402   0.00000   0.05406  -0.57634
   D117      -0.79574  -0.00050   0.00153   0.00000   0.00154  -0.79419
   D118       2.38897  -0.00066   0.00119   0.00000   0.00129   2.39026
   D119      -3.01826   0.00035   0.00529   0.00000   0.00540  -3.01286
   D120       0.16644   0.00019   0.00495   0.00000   0.00515   0.17159
   D121       1.28327   0.00002   0.00394   0.00000   0.00395   1.28722
   D122      -1.81521  -0.00014   0.00360   0.00000   0.00369  -1.81152
   D123      -2.99911  -0.00052  -0.07556   0.00000  -0.07547  -3.07458
   D124       0.09643  -0.00038  -0.07506   0.00000  -0.07505   0.02138
         Item               Value     Threshold  Converged?
 Maximum Force            0.003624     0.000450     NO 
 RMS     Force            0.000480     0.000300     NO 
 Maximum Displacement     0.947091     0.001800     NO 
 RMS     Displacement     0.315745     0.001200     NO 
 Predicted change in Energy=-3.163341D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 10:15:08 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.919648   -1.011279    0.278638
      2          6           0       -4.185158   -0.806851   -0.583166
      3          6           0       -5.476535   -0.972603    0.209781
      4          1           0       -5.492003   -1.916932    0.746062
      5          1           0       -6.319004   -0.964385   -0.474245
      6          1           0       -5.618201   -0.171250    0.925063
      7          6           0       -4.161546    0.508722   -1.355911
      8          1           0       -3.246856    0.645135   -1.926096
      9          1           0       -4.268537    1.359095   -0.687396
     10          1           0       -4.990381    0.536414   -2.054964
     11          6           0       -2.556414    0.159074    1.158448
     12          8           0       -1.442518    0.646371    1.171412
     13          7           0       -1.731237   -1.337922   -0.533172
     14          1           0       -1.584838   -2.334666   -0.525078
     15          1           0       -1.887245   -1.084506   -1.497977
     16         29           0       -0.069564   -0.252417   -0.001680
     17          1           0        3.814646   -2.178475   -1.369008
     18          1           0        4.972510   -2.739437    0.739287
     19          1           0        5.461404   -1.059509    0.925627
     20          6           0        5.182037   -1.817761    0.204345
     21          6           0        3.989580   -1.387768   -0.643437
     22          1           0        4.514029    0.716197   -0.722158
     23          6           0        4.275285   -0.095460   -1.403227
     24          1           0        3.443121    0.222490   -2.025453
     25          8           0        3.528354    0.207807    1.762906
     26          6           0        2.673861   -1.326325    0.157727
     27          1           0        6.034957   -1.995579   -0.442679
     28          7           0        1.475056   -1.414940   -0.694260
     29          6           0        2.498447   -0.115265    1.044605
     30          8           0        1.444615    0.489491    1.114978
     31          1           0        3.325234    0.958295    2.328595
     32          1           0        5.127952   -0.236427   -2.058726
     33         17           0       -0.059281    1.258201   -1.933654
     34          1           0       -4.142949   -1.624462   -1.299472
     35          1           0       -3.097803   -1.837527    0.960476
     36          8           0       -3.508608    0.593421    1.924234
     37          1           0       -3.200174    1.323335    2.468732
     38          1           0        2.647722   -2.171521    0.841414
     39          1           0        1.654568   -1.016063   -1.605195
     40          1           0        1.241874   -2.382929   -0.851109
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544673   0.000000
     3  C    2.558107   1.524432   0.000000
     4  H    2.766894   2.169555   1.086091   0.000000
     5  H    3.482048   2.142424   1.085225   1.755114   0.000000
     6  H    2.899260   2.175398   1.083450   1.759367   1.754495
     7  C    2.554304   1.525918   2.524858   3.474507   2.757173
     8  H    2.776982   2.189094   3.485759   4.329584   3.759856
     9  H    2.893337   2.170055   2.775068   3.779421   3.106189
    10  H    3.482670   2.149170   2.764516   3.757163   2.552706
    11  C    1.508553   2.572749   3.272272   3.619053   4.252638
    12  O    2.393065   3.565455   4.451865   4.811421   5.392851
    13  N    1.475822   2.511227   3.835713   4.014356   4.603326
    14  H    2.044267   3.016497   4.188143   4.129920   4.928751
    15  H    2.056107   2.488850   3.976425   4.326999   4.550049
    16  Cu   2.962672   4.193284   5.458820   5.721238   6.307592
    17  H    7.030490   8.154493   9.501197   9.547546  10.245266
    18  H    8.092273   9.452336  10.610590  10.496790  11.494423
    19  H    8.406126   9.767111  10.961683  10.988383  11.863672
    20  C    8.142065   9.454441  10.692029  10.688238  11.552605
    21  C    6.980644   8.195574   9.513552   9.597454  10.318662
    22  H    7.697098   8.832602  10.175064  10.450346  10.965420
    23  C    7.445431   8.529811   9.923163  10.165487  10.670380
    24  H    6.878651   7.831371   9.272798   9.596607   9.955602
    25  O    6.727997   8.125998   9.213772   9.322839  10.166088
    26  C    5.603678   6.918447   8.158234   8.208306   9.022306
    27  H    9.037372  10.289974  11.575259  11.588360  12.396964
    28  N    4.519169   5.693868   7.024071   7.132071   7.810172
    29  C    5.544844   6.913646   8.064260   8.196488   8.987511
    30  O    4.690263   6.021507   7.131579   7.351438   8.056871
    31  H    6.861494   8.246216   9.256829   9.408242  10.225652
    32  H    8.415909   9.446517  10.869371  11.111903  11.579003
    33  Cl   4.269248   4.807403   6.238385   6.839358   6.801022
    34  H    2.088753   1.087825   2.116888   2.467730   2.419074
    35  H    1.085969   2.151155   2.640076   2.405093   3.632760
    36  O    2.372746   2.950515   3.043767   3.409372   4.009712
    37  H    3.213352   3.849930   3.944110   4.326592   4.860234
    38  H    5.714760   7.111962   8.236499   8.144263   9.142774
    39  H    4.946948   5.932176   7.358577   7.577167   8.053544
    40  H    4.525043   5.657605   6.946332   6.936369   7.702024
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.790528   0.000000
     8  H    3.797219   1.086452   0.000000
     9  H    2.600688   1.086965   1.757256   0.000000
    10  H    3.126581   1.084624   1.751657   1.751601   0.000000
    11  C    3.088385   3.003449   3.198028   2.789006   4.048777
    12  O    4.262103   3.714757   3.584717   3.456808   4.796762
    13  N    4.312315   3.161233   2.858296   3.706154   4.055983
    14  H    4.801177   3.926139   3.688410   4.568638   4.709710
    15  H    4.541497   2.780468   2.241314   3.506961   3.545006
    16  Cu   5.626083   4.376939   3.821540   4.549566   5.390052
    17  H    9.913138   8.416700   7.625479   8.849680   9.239569
    18  H   10.899232   9.918235   9.279956  10.209326  10.853489
    19  H   11.115155  10.013288   9.320512  10.154961  10.985022
    20  C   10.948771   9.754459   9.036088  10.010043  10.682916
    21  C    9.810686   8.399116   7.625216   8.703084   9.291640
    22  H   10.303543   8.701167   7.854035   8.806134   9.599089
    23  C   10.164042   8.458569   7.576575   8.696265   9.310026
    24  H    9.537722   7.639449   6.704051   7.908978   8.439394
    25  O    9.192668   8.303742   7.726802   8.253541   9.340929
    26  C    8.407217   7.237492   6.579048   7.491502   8.191849
    27  H   11.874131  10.539174   9.763501  10.838621  11.426658
    28  N    7.381278   5.992457   5.296960   6.378414   6.889206
    29  C    8.117722   7.106852   6.512433   7.139022   8.131086
    30  O    7.096198   6.126558   5.593055   6.053501   7.173556
    31  H    9.123092   8.356410   7.835359   8.180599   9.409730
    32  H   11.152895   9.345800   8.422123   9.629135  10.147805
    33  Cl   6.412269   4.209999   3.246005   4.391033   4.985122
    34  H    3.039202   2.134012   2.519268   3.048282   2.440962
    35  H    3.021612   3.464403   3.810266   3.782128   4.279057
    36  O    2.456308   3.345572   3.859564   2.825661   4.246519
    37  H    3.234741   4.026875   4.447094   3.332239   4.928277
    38  H    8.504914   7.640554   7.094978   7.914363   8.605959
    39  H    7.746553   6.017832   5.185221   6.447240   6.838700
    40  H    7.423406   6.149262   5.520278   6.662895   6.986618
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215891   0.000000
    13  N    2.404889   2.631802   0.000000
    14  H    3.161797   3.432917   1.007471   0.000000
    15  H    3.008467   3.212375   1.009657   1.612725   0.000000
    16  Cu   2.774824   2.017169   2.054741   2.627881   2.497046
    17  H    7.241724   6.486236   5.671152   5.467270   5.807320
    18  H    8.078475   7.266568   6.965890   6.690386   7.402728
    19  H    8.113234   7.115798   7.344365   7.306169   7.738032
    20  C    8.043744   7.133856   6.969042   6.825676   7.308236
    21  C    6.963443   6.077753   5.722097   5.655507   5.946367
    22  H    7.337455   6.250676   6.577118   6.822228   6.694830
    23  C    7.300622   6.314456   6.195080   6.334527   6.242113
    24  H    6.792324   5.853981   5.606761   5.836998   5.513554
    25  O    6.114912   5.025114   5.943446   6.151729   6.452298
    26  C    5.528438   4.675860   4.458964   4.429389   4.858345
    27  H    9.000989   8.093073   7.794516   7.627781   8.043942
    28  N    4.707738   4.030133   3.211261   3.199605   3.472782
    29  C    5.063580   4.015891   4.677018   4.905391   5.161245
    30  O    4.014885   2.891944   4.017695   4.454575   4.517333
    31  H    6.049941   4.916079   6.247417   6.564743   6.781271
    32  H    8.340031   7.374565   7.112600   7.198349   7.088489
    33  Cl   4.123694   3.453855   3.390670   4.149712   3.003256
    34  H    3.426290   4.307468   2.546699   2.765503   2.327908
    35  H    2.078151   2.992359   2.085208   2.177862   2.841915
    36  O    1.296826   2.199606   3.595549   4.274776   4.141954
    37  H    1.867290   2.287066   4.272176   4.995316   4.822474
    38  H    5.710973   4.977899   4.664725   4.450672   5.217306
    39  H    5.172141   4.479417   3.566021   3.660481   3.544097
    40  H    4.992704   4.524734   3.167415   2.845862   3.449019
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.546028   0.000000
    18  H    5.670698   2.469865   0.000000
    19  H    5.665943   3.037968   1.759517   0.000000
    20  C    5.483800   2.115494   1.086071   1.083163   0.000000
    21  C    4.263510   1.087324   2.169121   2.176232   1.524986
    22  H    4.739898   3.047405   3.779872   2.601124   2.779494
    23  C    4.568007   2.133615   3.473774   2.785648   2.524443
    24  H    4.081685   2.516661   4.330800   3.798140   3.486898
    25  O    4.033681   3.947808   3.437969   2.458416   3.044127
    26  C    2.950435   2.087694   2.760233   2.903664   2.556293
    27  H    6.363825   2.412741   1.754754   1.754267   1.085233
    28  N    2.053528   2.551852   4.005188   4.317562   3.835553
    29  C    2.776365   3.437258   3.619460   3.112052   3.287277
    30  O    2.022398   4.348019   4.797203   4.309274   4.485642
    31  H    4.291930   4.873511   4.348866   3.256235   3.958111
    32  H    5.589800   2.443775   3.757406   3.113683   2.761347
    33  Cl   2.452467   5.209307   6.960219   6.635151   6.442360
    34  H    4.489904   7.977160   9.406981   9.874910   9.447444
    35  H    3.550852   7.302375   8.123565   8.594565   8.314318
    36  O    4.031328   8.494638   9.189200   9.175538   9.181455
    37  H    4.287966   8.729182   9.289234   9.114936   9.233385
    38  H    3.431823   2.499545   2.395329   3.026628   2.636998
    39  H    2.475287   2.464330   4.413088   4.571537   4.044773
    40  H    2.642060   2.632332   4.071130   4.765781   4.118043
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.169772   0.000000
    23  C    1.526096   1.086113   0.000000
    24  H    2.191236   1.757603   1.086625   0.000000
    25  O    2.923879   2.721315   3.267151   3.789346   0.000000
    26  C    1.541673   2.886575   2.552679   2.785115   2.379143
    27  H    2.143200   3.121708   2.762164   3.760667   4.000321
    28  N    2.515184   3.711857   3.175680   2.885573   3.589847
    29  C    2.586934   2.806306   3.024802   3.229821   1.296549
    30  O    3.618420   3.584378   3.833564   3.731973   2.200255
    31  H    3.844260   3.283129   3.992429   4.417357   0.961506
    32  H    2.150470   1.752372   1.084708   1.746530   4.166644
    33  Cl   5.005905   4.762001   4.571893   3.653484   5.257281
    34  H    8.162379   8.986393   8.556593   7.841348   8.460748
    35  H    7.280509   8.203216   7.936266   7.479514   6.980920
    36  O    8.169507   8.448738   8.493264   8.004008   7.049365
    37  H    8.290249   8.370145   8.537420   8.095859   6.856798
    38  H    2.149334   3.777139   3.463728   3.818754   2.699234
    39  H    2.552532   3.457889   2.785042   2.215751   4.043888
    40  H    2.929737   4.508682   3.839131   3.607323   4.332779
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479275   0.000000
    28  N    1.473386   4.603600   0.000000
    29  C    1.511288   4.272528   2.400028   0.000000
    30  O    2.392606   5.447302   2.626999   1.217063   0.000000
    31  H    3.218143   4.873184   4.265331   1.866745   2.286782
    32  H    3.481825   2.555168   4.073611   4.069354   4.915926
    33  Cl   4.303918   7.067519   3.322043   4.159135   3.485223
    34  H    6.977192  10.220645   5.654393   7.202813   6.443543
    35  H    5.849601   9.241273   4.881370   5.855875   5.106118
    36  O    6.710357  10.167833   5.977200   6.112339   5.019971
    37  H    6.845855  10.236169   6.273790   6.047478   4.909380
    38  H    1.087413   3.626736   2.075056   2.071656   2.933136
    39  H    2.059882   4.636669   1.010510   2.923185   3.116105
    40  H    2.045665   4.826023   1.007958   3.211699   3.486746
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.891394   0.000000
    33  Cl   5.450839   5.399717   0.000000
    34  H    8.695244   9.404930   5.038679   0.000000
    35  H    7.137491   8.907421   5.214608   2.499018   0.000000
    36  O    6.855511   9.546873   5.217575   3.964048   2.647092
    37  H    6.537113   9.606686   5.408369   4.876237   3.503764
    38  H    3.530790   4.278662   5.176085   7.141140   5.756455
    39  H    4.707856   3.588582   2.866608   5.837364   5.462829
    40  H    5.061095   4.600805   4.015313   5.456430   4.734142
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961448   0.000000
    38  H    6.835041   7.004289   0.000000
    39  H    6.457994   6.755604   2.882244   0.000000
    40  H    6.255259   6.670047   2.210370   1.614708   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.80D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.806319    0.344764    0.906555
      2          6           0       -4.073898   -0.535690    0.842846
      3          6           0       -5.358951    0.257919    1.049530
      4          1           0       -5.314925    0.850710    1.958515
      5          1           0       -6.192849   -0.430513    1.141116
      6          1           0       -5.562862    0.922090    0.218168
      7          6           0       -4.132908   -1.387100   -0.422082
      8          1           0       -3.223918   -1.958898   -0.586891
      9          1           0       -4.305117   -0.772385   -1.301834
     10          1           0       -4.954389   -2.091635   -0.349925
     11          6           0       -2.533667    1.153752   -0.337202
     12          8           0       -1.456159    1.143826   -0.900467
     13          7           0       -1.589887   -0.438265    1.198459
     14          1           0       -1.375302   -0.368471    2.180334
     15          1           0       -1.752961   -1.417677    1.015249
     16         29           0       -0.012493    0.036239   -0.029806
     17          1           0        4.009074   -1.187065    1.701347
     18          1           0        5.180891    0.958623    2.052207
     19          1           0        5.551006    1.045131    0.334234
     20          6           0        5.332000    0.369746    1.152240
     21          6           0        4.121622   -0.510024    0.858008
     22          1           0        4.500759   -0.713731   -1.268650
     23          6           0        4.325537   -1.345469   -0.402714
     24          1           0        3.479953   -1.991051   -0.623996
     25          8           0        3.526712    1.791599   -0.844252
     26          6           0        2.796559    0.277775    0.839652
     27          1           0        6.201801   -0.259955    1.309257
     28          7           0        1.615598   -0.574590    1.062523
     29          6           0        2.528995    1.088014   -0.407710
     30          8           0        1.435355    1.114863   -0.941069
     31          1           0        3.266550    2.309183   -1.611660
     32          1           0        5.192637   -1.985879   -0.281861
     33         17           0       -0.086208   -1.984200   -1.417965
     34          1           0       -3.968073   -1.200504    1.697356
     35          1           0       -2.934225    1.074632    1.700445
     36          8           0       -3.521394    1.885728   -0.749953
     37          1           0       -3.269608    2.386569   -1.531072
     38          1           0        2.821586    1.011581    1.641755
     39          1           0        1.776657   -1.507040    0.707945
     40          1           0        1.451253   -0.673523    2.052060
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7315400      0.1654749      0.1574758
 Leave Link  202 at Fri Jul 30 10:15:08 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2154.8442164546 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2772
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     205
 GePol: Fraction of low-weight points (<1% of avg)   =       7.40%
 GePol: Cavity surface area                          =    366.929 Ang**2
 GePol: Cavity volume                                =    400.924 Ang**3
 Leave Link  301 at Fri Jul 30 10:15:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.02D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 10:15:09 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 10:15:09 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999883    0.015321    0.000149    0.000062 Ang=   1.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.984510   -0.175322   -0.000734    0.001075 Ang= -20.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.25D-01
 Max alpha theta=  8.836 degrees.
 Max  beta theta=  8.902 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Fri Jul 30 10:15:12 2021, MaxMem=  4294967296 cpu:        36.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23051952.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2767.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.17D-15 for   2054   1518.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.88D-15 for   2767.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.45D-08 for   2235   2188.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for     32.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.96D-15 for   2305    832.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for     74.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.31D-16 for   2770   2586.
 E= -2905.10088926874    
 DIIS: error= 6.70D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10088926874     IErMin= 1 ErrMin= 6.70D-04
 ErrMax= 6.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 1.06D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   111.285 Goal=   None    Shift=    0.000
 Gap=   324.555 Goal=   None    Shift=    0.000
 RMSDP=6.06D-04 MaxDP=9.54D-02              OVMax= 3.90D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.77D-04    CP:  1.01D+00
 E= -2905.10117157705     Delta-E=       -0.000282308306 Rises=F Damp=F
 DIIS: error= 1.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10117157705     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.06D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
 Coeff-Com:  0.112D+00 0.888D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.111D+00 0.889D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.88D-05 MaxDP=5.54D-03 DE=-2.82D-04 OVMax= 1.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.88D-05    CP:  1.01D+00  1.05D+00
 E= -2905.10117805109     Delta-E=       -0.000006474045 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10117805109     IErMin= 2 ErrMin= 1.40D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-05 BMatP= 1.01D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
 Coeff-Com: -0.231D-01 0.472D+00 0.551D+00
 Coeff-En:   0.000D+00 0.396D+00 0.604D+00
 Coeff:     -0.230D-01 0.472D+00 0.551D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.35D-03 DE=-6.47D-06 OVMax= 6.16D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.01D+00  1.07D+00  6.99D-01
 E= -2905.10119151748     Delta-E=       -0.000013466387 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10119151748     IErMin= 4 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-07 BMatP= 7.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.155D+00 0.203D+00 0.653D+00
 Coeff:     -0.107D-01 0.155D+00 0.203D+00 0.653D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=4.54D-04 DE=-1.35D-05 OVMax= 8.80D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.01D-06    CP:  1.01D+00  1.07D+00  6.74D-01  1.16D+00
 E= -2905.10119167872     Delta-E=       -0.000000161242 Rises=F Damp=F
 DIIS: error= 7.59D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10119167872     IErMin= 5 ErrMin= 7.59D-06
 ErrMax= 7.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 9.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.795D-03-0.961D-02 0.812D-04 0.281D+00 0.730D+00
 Coeff:     -0.795D-03-0.961D-02 0.812D-04 0.281D+00 0.730D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=1.90D-04 DE=-1.61D-07 OVMax= 4.60D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.30D-07    CP:  1.01D+00  1.07D+00  6.82D-01  1.26D+00  1.10D+00
 E= -2905.10119172047     Delta-E=       -0.000000041749 Rises=F Damp=F
 DIIS: error= 7.37D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10119172047     IErMin= 6 ErrMin= 7.37D-06
 ErrMax= 7.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.599D-03-0.191D-01-0.183D-01 0.704D-01 0.347D+00 0.619D+00
 Coeff:      0.599D-03-0.191D-01-0.183D-01 0.704D-01 0.347D+00 0.619D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.77D-07 MaxDP=4.57D-05 DE=-4.17D-08 OVMax= 3.70D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  1.01D+00  1.07D+00  6.87D-01  1.27D+00  1.11D+00
                    CP:  9.63D-01
 E= -2905.10119173440     Delta-E=       -0.000000013927 Rises=F Damp=F
 DIIS: error= 6.68D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10119173440     IErMin= 7 ErrMin= 6.68D-06
 ErrMax= 6.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 2.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.262D-02-0.317D-02-0.199D-01-0.204D-01 0.118D+00
 Coeff-Com:  0.928D+00
 Coeff:      0.209D-03-0.262D-02-0.317D-02-0.199D-01-0.204D-01 0.118D+00
 Coeff:      0.928D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.87D-07 MaxDP=3.95D-05 DE=-1.39D-08 OVMax= 4.80D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  1.01D+00  1.07D+00  6.85D-01  1.28D+00  1.12D+00
                    CP:  9.70D-01  1.34D+00
 E= -2905.10119174820     Delta-E=       -0.000000013802 Rises=F Damp=F
 DIIS: error= 6.15D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10119174820     IErMin= 8 ErrMin= 6.15D-06
 ErrMax= 6.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-09 BMatP= 9.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03 0.908D-02 0.822D-02-0.540D-01-0.210D+00-0.262D+00
 Coeff-Com:  0.586D+00 0.923D+00
 Coeff:     -0.192D-03 0.908D-02 0.822D-02-0.540D-01-0.210D+00-0.262D+00
 Coeff:      0.586D+00 0.923D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=3.69D-05 DE=-1.38D-08 OVMax= 6.71D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  1.01D+00  1.07D+00  6.85D-01  1.28D+00  1.14D+00
                    CP:  1.03D+00  1.82D+00  2.00D+00
 E= -2905.10119176520     Delta-E=       -0.000000017001 Rises=F Damp=F
 DIIS: error= 5.44D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10119176520     IErMin= 9 ErrMin= 5.44D-06
 ErrMax= 5.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 8.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-03 0.104D-01 0.107D-01 0.123D-01-0.741D-01-0.354D+00
 Coeff-Com: -0.140D+01 0.354D+00 0.244D+01
 Coeff:     -0.534D-03 0.104D-01 0.107D-01 0.123D-01-0.741D-01-0.354D+00
 Coeff:     -0.140D+01 0.354D+00 0.244D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.38D-04 DE=-1.70D-08 OVMax= 2.22D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.10D-07    CP:  1.01D+00  1.07D+00  6.82D-01  1.29D+00  1.21D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10119180506     Delta-E=       -0.000000039859 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10119180506     IErMin=10 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 5.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-05-0.410D-02-0.407D-02 0.444D-01 0.140D+00 0.117D+00
 Coeff-Com: -0.867D+00-0.678D+00 0.749D+00 0.150D+01
 Coeff:     -0.303D-05-0.410D-02-0.407D-02 0.444D-01 0.140D+00 0.117D+00
 Coeff:     -0.867D+00-0.678D+00 0.749D+00 0.150D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.79D-07 MaxDP=1.01D-04 DE=-3.99D-08 OVMax= 2.14D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.50D-07    CP:  1.01D+00  1.07D+00  6.80D-01  1.29D+00  1.25D+00
                    CP:  1.19D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2905.10119182156     Delta-E=       -0.000000016503 Rises=F Damp=F
 DIIS: error= 9.08D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10119182156     IErMin=11 ErrMin= 9.08D-07
 ErrMax= 9.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 2.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.861D-04-0.342D-02-0.360D-02 0.165D-01 0.682D-01 0.113D+00
 Coeff-Com: -0.145D+00-0.284D+00-0.143D+00 0.628D+00 0.752D+00
 Coeff:      0.861D-04-0.342D-02-0.360D-02 0.165D-01 0.682D-01 0.113D+00
 Coeff:     -0.145D+00-0.284D+00-0.143D+00 0.628D+00 0.752D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=2.65D-05 DE=-1.65D-08 OVMax= 4.20D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.93D-08    CP:  1.01D+00  1.07D+00  6.80D-01  1.29D+00  1.26D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  2.67D+00
                    CP:  1.13D+00
 E= -2905.10119182261     Delta-E=       -0.000000001044 Rises=F Damp=F
 DIIS: error= 7.96D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10119182261     IErMin=12 ErrMin= 7.96D-07
 ErrMax= 7.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-05 0.581D-03 0.507D-03-0.694D-02-0.226D-01-0.127D-01
 Coeff-Com:  0.144D+00 0.115D+00-0.154D+00-0.228D+00 0.582D-01 0.111D+01
 Coeff:      0.420D-05 0.581D-03 0.507D-03-0.694D-02-0.226D-01-0.127D-01
 Coeff:      0.144D+00 0.115D+00-0.154D+00-0.228D+00 0.582D-01 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.51D-08 MaxDP=1.72D-05 DE=-1.04D-09 OVMax= 1.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.01D+00  1.07D+00  6.79D-01  1.30D+00  1.27D+00
                    CP:  1.22D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                    CP:  1.16D+00  1.28D+00
 E= -2905.10119182292     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 7.47D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10119182292     IErMin=13 ErrMin= 7.47D-07
 ErrMax= 7.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-04 0.149D-02 0.159D-02-0.659D-02-0.281D-01-0.506D-01
 Coeff-Com:  0.565D-01 0.915D-01 0.108D+00-0.268D+00-0.362D+00-0.183D+00
 Coeff-Com:  0.164D+01
 Coeff:     -0.392D-04 0.149D-02 0.159D-02-0.659D-02-0.281D-01-0.506D-01
 Coeff:      0.565D-01 0.915D-01 0.108D+00-0.268D+00-0.362D+00-0.183D+00
 Coeff:      0.164D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.69D-08 MaxDP=1.78D-05 DE=-3.16D-10 OVMax= 1.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.01D+00  1.07D+00  6.79D-01  1.30D+00  1.27D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.22D+00  1.70D+00  1.96D+00
 E= -2905.10119182343     Delta-E=       -0.000000000506 Rises=F Damp=F
 DIIS: error= 6.07D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10119182343     IErMin=14 ErrMin= 6.07D-07
 ErrMax= 6.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04-0.518D-03-0.364D-03 0.804D-02 0.250D-01 0.968D-02
 Coeff-Com: -0.187D+00-0.112D+00 0.192D+00 0.266D+00-0.104D+00-0.143D+01
 Coeff-Com:  0.167D+00 0.217D+01
 Coeff:     -0.128D-04-0.518D-03-0.364D-03 0.804D-02 0.250D-01 0.968D-02
 Coeff:     -0.187D+00-0.112D+00 0.192D+00 0.266D+00-0.104D+00-0.143D+01
 Coeff:      0.167D+00 0.217D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=2.28D-05 DE=-5.06D-10 OVMax= 3.16D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.45D-08    CP:  1.01D+00  1.07D+00  6.79D-01  1.30D+00  1.28D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  2.42D+00  3.00D+00  2.88D+00
 E= -2905.10119182388     Delta-E=       -0.000000000457 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10119182388     IErMin=15 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 7.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.121D-02-0.118D-02 0.733D-02 0.285D-01 0.359D-01
 Coeff-Com: -0.114D+00-0.835D-01-0.999D-02 0.278D+00 0.190D+00-0.484D+00
 Coeff-Com: -0.101D+01 0.887D+00 0.127D+01
 Coeff:      0.207D-04-0.121D-02-0.118D-02 0.733D-02 0.285D-01 0.359D-01
 Coeff:     -0.114D+00-0.835D-01-0.999D-02 0.278D+00 0.190D+00-0.484D+00
 Coeff:     -0.101D+01 0.887D+00 0.127D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=2.09D-05 DE=-4.57D-10 OVMax= 2.62D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.45D-08    CP:  1.01D+00  1.07D+00  6.78D-01  1.30D+00  1.29D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  2.86D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2905.10119182398     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 6.05D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10119182398     IErMin=16 ErrMin= 6.05D-08
 ErrMax= 6.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-12 BMatP= 2.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.385D-03-0.403D-03 0.137D-02 0.707D-02 0.113D-01
 Coeff-Com: -0.807D-02-0.213D-01-0.330D-01 0.616D-01 0.985D-01 0.104D+00
 Coeff-Com: -0.392D+00-0.124D+00 0.450D+00 0.845D+00
 Coeff:      0.112D-04-0.385D-03-0.403D-03 0.137D-02 0.707D-02 0.113D-01
 Coeff:     -0.807D-02-0.213D-01-0.330D-01 0.616D-01 0.985D-01 0.104D+00
 Coeff:     -0.392D+00-0.124D+00 0.450D+00 0.845D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=4.53D-06 DE=-9.64D-11 OVMax= 5.32D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.71D-09    CP:  1.01D+00  1.07D+00  6.78D-01  1.30D+00  1.29D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  2.97D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.19D+00
 E= -2905.10119182406     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 2.94D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10119182406     IErMin=17 ErrMin= 2.94D-08
 ErrMax= 2.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 5.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05 0.181D-03 0.164D-03-0.164D-02-0.526D-02-0.539D-02
 Coeff-Com:  0.343D-01 0.157D-01-0.170D-01-0.560D-01-0.927D-02 0.189D+00
 Coeff-Com:  0.799D-01-0.300D+00-0.108D+00 0.437D+00 0.747D+00
 Coeff:     -0.111D-05 0.181D-03 0.164D-03-0.164D-02-0.526D-02-0.539D-02
 Coeff:      0.343D-01 0.157D-01-0.170D-01-0.560D-01-0.927D-02 0.189D+00
 Coeff:      0.799D-01-0.300D+00-0.108D+00 0.437D+00 0.747D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.61D-09 MaxDP=8.59D-07 DE=-8.09D-11 OVMax= 1.49D-06

 Error on total polarization charges =  0.01642
 SCF Done:  E(UBHandHLYP) =  -2905.10119182     A.U. after   17 cycles
            NFock= 17  Conv=0.76D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900696979416D+03 PE=-1.118416857398D+04 EE= 3.223526186288D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 10:23:12 2021, MaxMem=  4294967296 cpu:      7644.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.94640088D+02


 **** Warning!!: The largest beta MO coefficient is  0.91236420D+02

 Leave Link  801 at Fri Jul 30 10:23:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 10:23:15 2021, MaxMem=  4294967296 cpu:        46.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 10:23:15 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 10:37:23 2021, MaxMem=  4294967296 cpu:     13512.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.07D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 6.34D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.31D-01 8.30D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.28D-03 3.95D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-05 6.60D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-07 7.54D-05.
    105 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-09 6.60D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.74D-11 4.76D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.33D-13 3.34D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 4.62D-15 4.34D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.03D-15 1.62D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.80D-15 4.38D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D-15 2.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 11:58:10 2021, MaxMem=  4294967296 cpu:     77542.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Fri Jul 30 11:58:29 2021, MaxMem=  4294967296 cpu:       303.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 11:58:30 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 12:08:10 2021, MaxMem=  4294967296 cpu:      9288.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.36835321D-01 3.05730168D+00 4.16672897D+00
 Polarizability= 2.47682017D+02-1.53304375D-01 2.03117691D+02
                -5.56120546D-02-1.51597826D+00 2.00228549D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000248796   -0.000230243    0.000150701
      2        6          -0.000080426   -0.000187133   -0.000036916
      3        6          -0.000002187   -0.000020671   -0.000020200
      4        1           0.000020522    0.000072260   -0.000024672
      5        1           0.000004836    0.000031325   -0.000000527
      6        1           0.000004503    0.000015962   -0.000037071
      7        6          -0.000037606   -0.000082399    0.000146193
      8        1          -0.000105387   -0.000112047   -0.000066844
      9        1          -0.000015729   -0.000048618   -0.000016886
     10        1           0.000081731    0.000008140   -0.000054651
     11        6          -0.000716201    0.000207427    0.000077846
     12        8           0.001091550    0.000204744    0.000449378
     13        7           0.000211268   -0.000452987   -0.000227286
     14        1           0.000180891   -0.000069260   -0.000162102
     15        1           0.000000493    0.000154561    0.000030764
     16       29          -0.000260464    0.000122400   -0.000840862
     17        1          -0.000195808   -0.000053816   -0.000278941
     18        1           0.000014875    0.000018713    0.000031344
     19        1          -0.000065224    0.000129397    0.000117822
     20        6          -0.000074464   -0.000082900   -0.000154011
     21        6           0.000171960    0.000672236   -0.000363068
     22        1           0.000156467    0.000072936   -0.000007463
     23        6           0.000135499   -0.000140737   -0.000354292
     24        1          -0.000363237   -0.000228155    0.000153351
     25        8          -0.000237702   -0.000137510   -0.000211465
     26        6           0.000170217   -0.000204835    0.000808531
     27        1           0.000030617    0.000030661    0.000020497
     28        7          -0.001253069   -0.000329853   -0.000113484
     29        6          -0.000495251   -0.000233112    0.000694697
     30        8           0.000982647    0.000024716   -0.000041410
     31        1          -0.000009302    0.000062339   -0.000090283
     32        1           0.000050139   -0.000053527    0.000140746
     33       17          -0.000018145    0.000223906   -0.000032585
     34        1          -0.000085243   -0.000019526   -0.000001357
     35        1          -0.000033617    0.000140149   -0.000127455
     36        8           0.000106229    0.000020973    0.000035895
     37        1           0.000020001   -0.000026996   -0.000000448
     38        1           0.000092666    0.000299332   -0.000091160
     39        1           0.000530929    0.000057125    0.000131923
     40        1           0.000239816    0.000145028    0.000365753
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001253069 RMS     0.000284341
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 12:08:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000789087 RMS     0.000171915
 Search for a local minimum.
 Step number  14 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17192D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---   -0.00031   0.00044   0.00070   0.00151   0.00201
     Eigenvalues ---    0.00208   0.00224   0.00275   0.00307   0.00321
     Eigenvalues ---    0.00641   0.00718   0.00772   0.01043   0.01243
     Eigenvalues ---    0.01583   0.01692   0.01968   0.02012   0.02625
     Eigenvalues ---    0.02898   0.03081   0.03473   0.03509   0.03824
     Eigenvalues ---    0.03852   0.03994   0.04232   0.04511   0.04566
     Eigenvalues ---    0.04588   0.04716   0.04724   0.04769   0.04781
     Eigenvalues ---    0.04819   0.04861   0.04886   0.04909   0.04940
     Eigenvalues ---    0.04988   0.05036   0.05076   0.05149   0.05412
     Eigenvalues ---    0.05593   0.05797   0.05840   0.06413   0.07883
     Eigenvalues ---    0.08168   0.09332   0.09703   0.12627   0.12651
     Eigenvalues ---    0.12852   0.12994   0.13141   0.13610   0.13865
     Eigenvalues ---    0.14211   0.14531   0.15120   0.15232   0.15681
     Eigenvalues ---    0.15819   0.16126   0.16169   0.17475   0.17632
     Eigenvalues ---    0.18533   0.18868   0.19446   0.19511   0.21228
     Eigenvalues ---    0.21340   0.23828   0.24753   0.27415   0.27512
     Eigenvalues ---    0.30430   0.30503   0.31297   0.31558   0.31914
     Eigenvalues ---    0.32139   0.34059   0.34340   0.34940   0.34962
     Eigenvalues ---    0.34993   0.35021   0.35176   0.35215   0.35304
     Eigenvalues ---    0.35319   0.35387   0.35671   0.36041   0.36112
     Eigenvalues ---    0.36184   0.36213   0.36922   0.37150   0.46657
     Eigenvalues ---    0.46934   0.47686   0.47862   0.49884   0.50362
     Eigenvalues ---    0.54957   0.55016   0.80323   0.81413
 Eigenvalue     1 is  -3.09D-04 should be greater than     0.000000 Eigenvector:
                          D18       D17       D16       D24       D23
   1                    0.23762   0.23586   0.23449   0.22923   0.22747
                          D22       D14       D10       D21       D20
   1                    0.22610  -0.21071  -0.21056   0.19704   0.19528
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-4.68631859D-04 EMin=-3.08605309D-04
 Quintic linear search produced a step of  0.02156.
 Iteration  1 RMS(Cart)=  0.16410911 RMS(Int)=  0.00605648
 Iteration  2 RMS(Cart)=  0.01403129 RMS(Int)=  0.00081036
 Iteration  3 RMS(Cart)=  0.00007427 RMS(Int)=  0.00080957
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00080957
 ITry= 1 IFail=0 DXMaxC= 6.42D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91901   0.00022   0.00007  -0.00538  -0.00531   2.91370
    R2        2.85075   0.00058   0.00016   0.00548   0.00553   2.85628
    R3        2.78890   0.00041   0.00009  -0.00183  -0.00283   2.78607
    R4        2.05218  -0.00019  -0.00005   0.00208   0.00203   2.05422
    R5        2.88076  -0.00009  -0.00001   0.00114   0.00113   2.88189
    R6        2.88357  -0.00017   0.00000  -0.00138  -0.00138   2.88218
    R7        2.05569   0.00001  -0.00001   0.00012   0.00011   2.05580
    R8        2.05241  -0.00008   0.00001   0.00006   0.00006   2.05248
    R9        2.05078   0.00000   0.00000  -0.00012  -0.00011   2.05067
   R10        2.04742  -0.00002   0.00000  -0.00059  -0.00059   2.04683
   R11        2.05310  -0.00006  -0.00002   0.00042   0.00040   2.05350
   R12        2.05407  -0.00004   0.00001  -0.00189  -0.00189   2.05218
   R13        2.04964  -0.00003   0.00000  -0.00010  -0.00010   2.04954
   R14        2.29770   0.00079   0.00011   0.00219   0.00319   2.30089
   R15        2.45065  -0.00007   0.00002  -0.00192  -0.00191   2.44874
   R16        3.81190  -0.00013  -0.00029  -0.00808  -0.00736   3.80453
   R17        1.90384   0.00009   0.00001   0.00023   0.00024   1.90408
   R18        1.90797   0.00002   0.00001   0.00052   0.00053   1.90851
   R19        3.88290   0.00014  -0.00098   0.00127  -0.00037   3.88253
   R20        3.88060  -0.00055   0.00044  -0.02052  -0.02061   3.86000
   R21        3.82178   0.00046  -0.00130  -0.00018  -0.00075   3.82103
   R22        4.63449   0.00016   0.00212   0.01386   0.01599   4.65048
   R23        2.05474   0.00026  -0.00002   0.00106   0.00103   2.05578
   R24        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
   R25        2.04688   0.00015  -0.00002  -0.00002  -0.00004   2.04684
   R26        2.88181  -0.00009   0.00000  -0.00131  -0.00131   2.88050
   R27        2.05079   0.00001   0.00000  -0.00006  -0.00006   2.05073
   R28        2.88390  -0.00028   0.00006  -0.00028  -0.00022   2.88369
   R29        2.91334   0.00021  -0.00004   0.00359   0.00355   2.91689
   R30        2.05246   0.00009   0.00000   0.00178   0.00178   2.05424
   R31        2.05342   0.00012   0.00002  -0.00011  -0.00009   2.05333
   R32        2.04980  -0.00004   0.00000  -0.00020  -0.00019   2.04961
   R33        2.45012  -0.00038  -0.00007   0.00063   0.00056   2.45068
   R34        1.81698  -0.00001   0.00000  -0.00013  -0.00013   1.81685
   R35        2.78430   0.00004  -0.00013   0.00543   0.00449   2.78879
   R36        2.85592  -0.00019  -0.00015  -0.00160  -0.00179   2.85413
   R37        2.05491  -0.00029   0.00000  -0.00249  -0.00248   2.05243
   R38        1.90959   0.00000  -0.00001  -0.00104  -0.00105   1.90854
   R39        1.90476  -0.00025   0.00000  -0.00088  -0.00088   1.90389
   R40        2.29992  -0.00051  -0.00001  -0.00153  -0.00085   2.29907
   R41        1.81687  -0.00002   0.00000   0.00021   0.00021   1.81708
    A1        2.00422   0.00030  -0.00030   0.03044   0.03172   2.03594
    A2        1.96288  -0.00012  -0.00017   0.00690   0.00820   1.97108
    A3        1.89292  -0.00010   0.00002  -0.00489  -0.00552   1.88741
    A4        1.87405  -0.00012   0.00023  -0.00401  -0.00777   1.86628
    A5        1.83754  -0.00007   0.00009  -0.01887  -0.01830   1.81924
    A6        1.88502   0.00012   0.00018  -0.01367  -0.01314   1.87188
    A7        1.97081   0.00009  -0.00001   0.00095   0.00093   1.97174
    A8        1.96488   0.00000  -0.00010   0.00471   0.00461   1.96949
    A9        1.80916   0.00000   0.00005  -0.00057  -0.00052   1.80864
   A10        1.95009  -0.00008   0.00005  -0.00041  -0.00037   1.94972
   A11        1.86885   0.00000   0.00000  -0.00167  -0.00167   1.86718
   A12        1.89013  -0.00002   0.00002  -0.00368  -0.00365   1.88648
   A13        1.94276   0.00000   0.00000  -0.00108  -0.00108   1.94168
   A14        1.90598  -0.00002   0.00000   0.00076   0.00075   1.90673
   A15        1.95384  -0.00003   0.00002   0.00022   0.00024   1.95408
   A16        1.88258   0.00003   0.00000  -0.00082  -0.00083   1.88175
   A17        1.89151   0.00003  -0.00001   0.00027   0.00026   1.89177
   A18        1.88495   0.00000   0.00000   0.00066   0.00066   1.88562
   A19        1.96823  -0.00007   0.00000  -0.00093  -0.00094   1.96729
   A20        1.94068   0.00000  -0.00003   0.00323   0.00319   1.94388
   A21        1.91408   0.00008   0.00000  -0.00045  -0.00047   1.91361
   A22        1.88327   0.00007  -0.00001   0.00411   0.00410   1.88737
   A23        1.87748  -0.00008   0.00007  -0.01021  -0.01016   1.86733
   A24        1.87675  -0.00001  -0.00002   0.00412   0.00409   1.88084
   A25        2.13854  -0.00001   0.00022  -0.00583  -0.00861   2.12992
   A26        2.01246   0.00011  -0.00016   0.00801   0.00927   2.02173
   A27        2.13191  -0.00010  -0.00005  -0.00261  -0.00125   2.13066
   A28        2.02502  -0.00013  -0.00038   0.00171  -0.00153   2.02349
   A29        1.90876   0.00011   0.00017  -0.00032   0.00192   1.91068
   A30        1.92374  -0.00002   0.00007   0.00116   0.00251   1.92625
   A31        1.97360   0.00002   0.00006  -0.00852  -0.01396   1.95964
   A32        1.85298   0.00001   0.00004   0.00183   0.00093   1.85391
   A33        1.98567  -0.00012   0.00016  -0.00006   0.00192   1.98759
   A34        1.81268  -0.00002  -0.00053   0.00701   0.00793   1.82061
   A35        1.40543   0.00026   0.00066  -0.00138  -0.00149   1.40395
   A36        2.85900  -0.00031   0.00128   0.05248   0.05350   2.91250
   A37        1.59584  -0.00024   0.00084   0.00999   0.01372   1.60955
   A38        1.75843  -0.00002  -0.00017  -0.03391  -0.03370   1.72473
   A39        1.79464  -0.00018   0.00014  -0.01517  -0.01351   1.78113
   A40        2.79964  -0.00001   0.00390  -0.03534  -0.03187   2.76778
   A41        1.69615   0.00004  -0.00220   0.03485   0.03272   1.72887
   A42        1.40071   0.00006   0.00004   0.01246   0.01017   1.41089
   A43        1.65074   0.00030  -0.00113  -0.01724  -0.01823   1.63251
   A44        1.77814  -0.00003  -0.00164   0.00257   0.00129   1.77943
   A45        1.89214   0.00001   0.00001  -0.00056  -0.00055   1.89159
   A46        1.94148   0.00004   0.00002   0.00201   0.00204   1.94351
   A47        1.88203  -0.00001  -0.00002   0.00075   0.00074   1.88277
   A48        1.95464  -0.00014   0.00006  -0.00029  -0.00024   1.95440
   A49        1.88495   0.00004  -0.00001  -0.00010  -0.00011   1.88484
   A50        1.90637   0.00007  -0.00007  -0.00181  -0.00189   1.90448
   A51        1.86683   0.00014  -0.00007   0.00164   0.00158   1.86841
   A52        1.88988  -0.00018   0.00006   0.00041   0.00045   1.89033
   A53        1.81157  -0.00004  -0.00002  -0.00418  -0.00422   1.80735
   A54        1.94890   0.00011   0.00001   0.00029   0.00031   1.94921
   A55        1.97108  -0.00011   0.00016   0.00671   0.00688   1.97796
   A56        1.96574   0.00006  -0.00013  -0.00508  -0.00522   1.96051
   A57        1.94097   0.00019  -0.00005   0.00062   0.00057   1.94154
   A58        1.97088  -0.00057   0.00006  -0.00213  -0.00207   1.96881
   A59        1.91557  -0.00005   0.00001  -0.00060  -0.00059   1.91497
   A60        1.88468   0.00019  -0.00002  -0.00104  -0.00107   1.88361
   A61        1.87892  -0.00007   0.00001  -0.00117  -0.00117   1.87775
   A62        1.86919   0.00034  -0.00001   0.00449   0.00449   1.87368
   A63        1.93118  -0.00007   0.00007  -0.00114  -0.00107   1.93011
   A64        1.97305  -0.00078  -0.00005  -0.01661  -0.01567   1.95737
   A65        2.02190   0.00032   0.00001  -0.00751  -0.00647   2.01543
   A66        1.89259   0.00028   0.00004   0.00265   0.00222   1.89481
   A67        1.86826   0.00021  -0.00002   0.00883   0.00635   1.87461
   A68        1.87262   0.00026   0.00004   0.01148   0.01191   1.88452
   A69        1.82461  -0.00024  -0.00001   0.00422   0.00452   1.82913
   A70        1.96376  -0.00011   0.00015   0.01517   0.01148   1.97524
   A71        1.78666   0.00023  -0.00051  -0.00636  -0.00581   1.78085
   A72        2.00659   0.00015   0.00016  -0.00237  -0.00095   2.00564
   A73        1.93156  -0.00037   0.00002  -0.00857  -0.00773   1.92383
   A74        1.91343   0.00001   0.00001  -0.00117   0.00030   1.91373
   A75        1.85448   0.00008   0.00014   0.00159   0.00107   1.85556
   A76        2.01816  -0.00004   0.00011  -0.00544  -0.00442   2.01374
   A77        2.13171   0.00005  -0.00003  -0.00142  -0.00055   2.13116
   A78        2.13249   0.00000  -0.00008   0.00713   0.00522   2.13771
   A79        2.01981  -0.00011   0.00056  -0.00088  -0.00195   2.01786
   A80        1.93173  -0.00003  -0.00001  -0.00139  -0.00141   1.93032
    D1       -1.35548   0.00008  -0.00052   0.02376   0.02228  -1.33321
    D2        0.87287   0.00005  -0.00055   0.02804   0.02654   0.89941
    D3        2.91148   0.00003  -0.00055   0.02562   0.02412   2.93560
    D4        2.77761   0.00011  -0.00045  -0.00072  -0.00025   2.77736
    D5       -1.27721   0.00008  -0.00048   0.00356   0.00401  -1.27321
    D6        0.76139   0.00006  -0.00048   0.00114   0.00159   0.76298
    D7        0.69404   0.00010  -0.00058   0.01529   0.01474   0.70877
    D8        2.92240   0.00007  -0.00061   0.01958   0.01900   2.94139
    D9       -1.32218   0.00005  -0.00060   0.01716   0.01658  -1.30561
   D10       -2.24492   0.00000   0.00194  -0.19616  -0.19433  -2.43925
   D11        0.92169   0.00008   0.00192  -0.17712  -0.17543   0.74626
   D12       -0.04803  -0.00004   0.00168  -0.16833  -0.16623  -0.21426
   D13        3.11859   0.00004   0.00166  -0.14930  -0.14733   2.97126
   D14        1.95757   0.00001   0.00202  -0.19460  -0.19275   1.76482
   D15       -1.15900   0.00009   0.00200  -0.17557  -0.17386  -1.33285
   D16       -1.71788   0.00010  -0.00330   0.20929   0.20565  -1.51223
   D17        0.31297   0.00017  -0.00312   0.21198   0.20936   0.52233
   D18        2.33318   0.00015  -0.00370   0.21626   0.21229   2.54548
   D19        2.34401  -0.00011  -0.00297   0.16808   0.16436   2.50837
   D20       -1.90833  -0.00003  -0.00279   0.17078   0.16807  -1.74026
   D21        0.11189  -0.00006  -0.00336   0.17505   0.17100   0.28289
   D22        0.37030  -0.00002  -0.00327   0.19838   0.19508   0.56538
   D23        2.40114   0.00005  -0.00309   0.20108   0.19879   2.59994
   D24       -1.86183   0.00003  -0.00366   0.20535   0.20173  -1.66010
   D25       -0.91914  -0.00001  -0.00031   0.01796   0.01765  -0.90150
   D26       -2.99581  -0.00003  -0.00030   0.01916   0.01886  -2.97695
   D27        1.20087   0.00000  -0.00032   0.01770   0.01738   1.21825
   D28        3.12795  -0.00002  -0.00021   0.01104   0.01084   3.13878
   D29        1.05128  -0.00004  -0.00020   0.01224   0.01205   1.06333
   D30       -1.03522  -0.00001  -0.00021   0.01078   0.01057  -1.02465
   D31        1.06106   0.00005  -0.00026   0.01678   0.01651   1.07757
   D32       -1.01560   0.00002  -0.00026   0.01797   0.01772  -0.99789
   D33       -3.10211   0.00006  -0.00027   0.01651   0.01625  -3.08586
   D34        0.90043   0.00003   0.00003   0.03900   0.03902   0.93945
   D35       -1.21762  -0.00001   0.00007   0.03197   0.03204  -1.18558
   D36        2.99222  -0.00005   0.00012   0.02515   0.02527   3.01749
   D37        3.13968   0.00009  -0.00003   0.04390   0.04387  -3.09964
   D38        1.02163   0.00005   0.00001   0.03688   0.03689   1.05851
   D39       -1.05171   0.00001   0.00006   0.03006   0.03012  -1.02160
   D40       -1.08935   0.00003   0.00002   0.03933   0.03935  -1.05001
   D41        3.07578  -0.00001   0.00006   0.03230   0.03236   3.10815
   D42        1.00244  -0.00005   0.00011   0.02548   0.02559   1.02803
   D43       -0.04379   0.00012   0.00099   0.07243   0.07297   0.02918
   D44        3.07108   0.00004   0.00101   0.05225   0.05304   3.12411
   D45        3.11849  -0.00007   0.00007  -0.01978  -0.01973   3.09876
   D46        0.00182   0.00001   0.00005  -0.00078  -0.00071   0.00111
   D47        0.08528  -0.00011  -0.00230   0.03108   0.02870   0.11398
   D48       -1.71998  -0.00015  -0.00522   0.05706   0.05149  -1.66848
   D49       -2.74279  -0.00010  -0.00594   0.07408   0.06849  -2.67429
   D50        1.75357  -0.00002  -0.00443   0.07175   0.06705   1.82061
   D51       -0.10860   0.00007   0.00312  -0.12215  -0.11867  -0.22727
   D52        2.75112  -0.00023   0.00456  -0.07062  -0.06582   2.68530
   D53        1.05811   0.00009   0.00262  -0.04479  -0.04216   1.01595
   D54       -1.84980   0.00007   0.00285  -0.08233  -0.07924  -1.92904
   D55       -2.29996  -0.00001   0.00270  -0.11445  -0.11118  -2.41114
   D56        0.55976  -0.00031   0.00415  -0.06291  -0.05834   0.50142
   D57       -1.13325   0.00001   0.00220  -0.03708  -0.03467  -1.16792
   D58        2.24203  -0.00001   0.00243  -0.07463  -0.07176   2.17027
   D59        1.97672   0.00004   0.00290  -0.12081  -0.11803   1.85869
   D60       -1.44674  -0.00026   0.00434  -0.06927  -0.06519  -1.51193
   D61       -3.13975   0.00006   0.00240  -0.04344  -0.04152   3.10192
   D62        0.23553   0.00004   0.00263  -0.08099  -0.07861   0.15692
   D63       -0.81306  -0.00015  -0.00253  -0.10503  -0.10779  -0.92085
   D64       -2.88690   0.00021  -0.00232  -0.09837  -0.10062  -2.98752
   D65        1.39403  -0.00010  -0.00225  -0.09529  -0.09792   1.29610
   D66       -2.56344  -0.00019  -0.00582  -0.09116  -0.09675  -2.66019
   D67        1.64591   0.00016  -0.00562  -0.08450  -0.08959   1.55632
   D68       -0.35635  -0.00014  -0.00555  -0.08141  -0.08689  -0.44324
   D69        0.23369  -0.00021  -0.00179  -0.12715  -0.12924   0.10444
   D70       -1.84015   0.00015  -0.00159  -0.12049  -0.12208  -1.96223
   D71        2.44077  -0.00016  -0.00151  -0.11740  -0.11938   2.32140
   D72        2.00154  -0.00028  -0.00328  -0.12120  -0.12470   1.87684
   D73       -0.07230   0.00007  -0.00308  -0.11454  -0.11754  -0.18984
   D74       -2.07456  -0.00023  -0.00300  -0.11146  -0.11484  -2.18940
   D75        2.75318  -0.00008   0.00285   0.13599   0.13809   2.89127
   D76        1.61659  -0.00018   0.00303   0.06460   0.06817   1.68476
   D77       -0.14450   0.00018   0.00189   0.08789   0.08971  -0.05480
   D78       -1.76199  -0.00015   0.00280   0.10363   0.10668  -1.65531
   D79       -1.07368  -0.00004  -0.00022  -0.01086  -0.01109  -1.08477
   D80       -3.13834   0.00004  -0.00025  -0.01253  -0.01278   3.13207
   D81        0.90836  -0.00006  -0.00021  -0.01144  -0.01165   0.89671
   D82        3.08903   0.00002  -0.00029  -0.01136  -0.01166   3.07737
   D83        1.02437   0.00009  -0.00032  -0.01303  -0.01335   1.01101
   D84       -1.21212   0.00000  -0.00028  -0.01194  -0.01222  -1.22434
   D85        1.00177   0.00002  -0.00027  -0.00985  -0.01013   0.99164
   D86       -1.06289   0.00009  -0.00030  -0.01152  -0.01182  -1.07471
   D87        2.98381   0.00000  -0.00026  -0.01043  -0.01069   2.97312
   D88       -3.08449  -0.00006  -0.00023  -0.01005  -0.01028  -3.09477
   D89        1.07672  -0.00004  -0.00021  -0.00762  -0.00783   1.06889
   D90       -1.00733  -0.00006  -0.00024  -0.01150  -0.01175  -1.01908
   D91       -1.03366   0.00006  -0.00028  -0.00762  -0.00789  -1.04155
   D92        3.12756   0.00009  -0.00026  -0.00519  -0.00544   3.12211
   D93        1.04351   0.00007  -0.00029  -0.00907  -0.00936   1.03414
   D94        1.20568   0.00006  -0.00016  -0.00242  -0.00259   1.20309
   D95       -0.91630   0.00009  -0.00014   0.00000  -0.00014  -0.91644
   D96       -3.00035   0.00007  -0.00018  -0.00388  -0.00406  -3.00440
   D97       -0.75001  -0.00002  -0.00086  -0.04436  -0.04594  -0.79596
   D98       -2.91521   0.00010  -0.00079  -0.03587  -0.03597  -2.95119
   D99        1.32413   0.00001  -0.00082  -0.03846  -0.03927   1.28486
   D100      -2.76538  -0.00012  -0.00084  -0.04704  -0.04859  -2.81397
   D101       1.35261   0.00000  -0.00077  -0.03855  -0.03862   1.31399
   D102      -0.69123  -0.00009  -0.00079  -0.04114  -0.04192  -0.73315
   D103       1.29013  -0.00024  -0.00088  -0.04882  -0.05040   1.23973
   D104      -0.87507  -0.00012  -0.00081  -0.04033  -0.04043  -0.91550
   D105      -2.91891  -0.00020  -0.00083  -0.04292  -0.04373  -2.96264
   D106      -3.09372  -0.00016  -0.00009  -0.01523  -0.01529  -3.10900
   D107       0.00504   0.00002  -0.00009  -0.00808  -0.00820  -0.00316
   D108      -2.51759   0.00011   0.00155   0.15535   0.15706  -2.36054
   D109      -0.53068   0.00010   0.00103   0.15121   0.15185  -0.37883
   D110       1.50933  -0.00001   0.00121   0.14738   0.14879   1.65813
   D111      -0.27043   0.00013   0.00151   0.14029   0.14220  -0.12824
   D112       1.71648   0.00012   0.00099   0.13615   0.13699   1.85347
   D113      -2.52669   0.00000   0.00117   0.13232   0.13394  -2.39276
   D114       1.67991   0.00006   0.00150   0.15436   0.15589   1.83581
   D115      -2.61636   0.00005   0.00098   0.15023   0.15069  -2.46567
   D116      -0.57634  -0.00006   0.00117   0.14640   0.14763  -0.42871
   D117      -0.79419  -0.00043   0.00003  -0.09175  -0.09162  -0.88581
   D118       2.39026  -0.00061   0.00003  -0.09868  -0.09857   2.29169
   D119      -3.01286   0.00020   0.00012  -0.07126  -0.07115  -3.08401
   D120       0.17159   0.00002   0.00011  -0.07818  -0.07811   0.09348
   D121       1.28722  -0.00007   0.00009  -0.08976  -0.08938   1.19784
   D122      -1.81152  -0.00025   0.00008  -0.09669  -0.09634  -1.90785
   D123      -3.07458  -0.00037  -0.00163  -0.03619  -0.03747  -3.11205
   D124       0.02138  -0.00017  -0.00162  -0.02890  -0.03013  -0.00875
         Item               Value     Threshold  Converged?
 Maximum Force            0.000789     0.000450     NO 
 RMS     Force            0.000172     0.000300     YES
 Maximum Displacement     0.641897     0.001800     NO 
 RMS     Displacement     0.167333     0.001200     NO 
 Predicted change in Energy=-4.848659D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 12:08:11 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.877754   -0.891061    0.236975
      2          6           0       -4.190717   -0.838944   -0.569719
      3          6           0       -5.430904   -1.017563    0.299623
      4          1           0       -5.350430   -1.903344    0.922986
      5          1           0       -6.300498   -1.138305   -0.338195
      6          1           0       -5.602088   -0.162231    0.941720
      7          6           0       -4.294354    0.400342   -1.452681
      8          1           0       -3.437056    0.520515   -2.109519
      9          1           0       -4.393423    1.303254   -0.857484
     10          1           0       -5.171057    0.324040   -2.086606
     11          6           0       -2.526400    0.339990    1.040489
     12          8           0       -1.386197    0.761160    1.111561
     13          7           0       -1.703818   -1.209442   -0.596177
     14          1           0       -1.605042   -2.209521   -0.669242
     15          1           0       -1.838461   -0.869712   -1.537681
     16         29           0       -0.005881   -0.251081    0.051675
     17          1           0        3.805632   -2.130487   -1.420730
     18          1           0        5.113204   -2.719573    0.598530
     19          1           0        5.509212   -1.022391    0.838041
     20          6           0        5.233595   -1.763421    0.097698
     21          6           0        3.970510   -1.370683   -0.659825
     22          1           0        4.341314    0.768112   -0.639933
     23          6           0        4.126903   -0.021567   -1.355561
     24          1           0        3.242997    0.267427   -1.917559
     25          8           0        3.542296   -0.087053    1.961433
     26          6           0        2.693136   -1.440515    0.203882
     27          1           0        6.055099   -1.856699   -0.605219
     28          7           0        1.468415   -1.496413   -0.617587
     29          6           0        2.519220   -0.317260    1.198460
     30          8           0        1.479350    0.305038    1.305992
     31          1           0        3.347292    0.618617    2.584622
     32          1           0        4.955117   -0.064110   -2.054575
     33         17           0        0.278133    1.334138   -1.809126
     34          1           0       -4.128418   -1.710826   -1.217356
     35          1           0       -2.968465   -1.678736    0.980619
     36          8           0       -3.504530    0.889060    1.689275
     37          1           0       -3.191153    1.639498    2.202334
     38          1           0        2.733022   -2.342268    0.807919
     39          1           0        1.650333   -1.130174   -1.541051
     40          1           0        1.188615   -2.456019   -0.743737
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.541864   0.000000
     3  C    2.557050   1.525032   0.000000
     4  H    2.758524   2.169343   1.086124   0.000000
     5  H    3.479530   2.143454   1.085165   1.754563   0.000000
     6  H    2.906864   2.175858   1.083137   1.759306   1.754616
     7  C    2.555273   1.525187   2.524435   3.473624   2.762993
     8  H    2.794889   2.187949   3.484979   4.328069   3.753475
     9  H    2.882727   2.170924   2.793108   3.790541   3.141306
    10  H    3.483495   2.148149   2.749819   3.748474   2.543822
    11  C    1.511480   2.598579   3.290589   3.608531   4.281348
    12  O    2.391543   3.640380   4.492521   4.780197   5.464440
    13  N    1.474325   2.514486   3.838026   4.010877   4.604463
    14  H    2.044348   2.928157   4.122703   4.081282   4.827463
    15  H    2.056694   2.543818   4.037721   4.411032   4.628248
    16  Cu   2.948146   4.271366   5.484510   5.661569   6.368781
    17  H    6.996557   8.144563   9.461068   9.453997  10.212256
    18  H    8.205460   9.563709  10.684774  10.500435  11.560729
    19  H    8.409502   9.803269  10.953358  10.895647  11.868707
    20  C    8.159313   9.493038  10.692456  10.617074  11.559242
    21  C    6.923366   8.179028   9.456840   9.469368  10.278669
    22  H    7.459005   8.682345   9.978358  10.173951  10.815434
    23  C    7.235841   8.394549   9.751067   9.927371  10.536262
    24  H    6.591487   7.635499   9.044537   9.307412   9.774905
    25  O    6.696060   8.171387   9.173101   9.135527  10.162382
    26  C    5.598018   6.953257   8.135606   8.088898   9.015022
    27  H    9.024278  10.296302  11.552105  11.507548  12.379344
    28  N    4.470560   5.697398   6.976473   7.002543   7.782179
    29  C    5.511898   6.958582   8.031363   8.032617   8.990152
    30  O    4.643038   6.080843   7.107296   7.188152   8.081622
    31  H    6.822152   8.300357   9.217105   9.207153  10.232765
    32  H    8.202982   9.297928  10.692088  10.883609  11.436290
    33  Cl   4.370087   5.121429   6.524601   7.044604   7.180180
    34  H    2.085966   1.087885   2.116201   2.472133   2.412185
    35  H    1.087045   2.145390   2.639036   2.393225   3.624055
    36  O    2.381356   2.925731   3.045859   3.433957   4.004781
    37  H    3.219407   3.850465   3.961914   4.341766   4.882469
    38  H    5.823468   7.217759   8.286308   8.096177   9.185183
    39  H    4.870536   5.928421   7.317423   7.461900   8.041308
    40  H    4.466122   5.619825   6.853888   6.770710   7.614962
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.785645   0.000000
     8  H    3.803100   1.086663   0.000000
     9  H    2.616420   1.085967   1.759236   0.000000
    10  H    3.097258   1.084569   1.745247   1.753372   0.000000
    11  C    3.117987   3.056993   3.283967   2.831247   4.095509
    12  O    4.319171   3.893957   3.826133   3.635163   4.974385
    13  N    4.319525   3.167946   2.878727   3.689973   4.073658
    14  H    4.771056   3.828520   3.589397   4.488886   4.598295
    15  H    4.562111   2.766166   2.194365   3.422321   3.582256
    16  Cu   5.667241   4.591127   4.127843   4.742684   5.619791
    17  H    9.897495   8.486218   7.743305   8.906870   9.330008
    18  H   11.021582  10.121437   9.536176  10.424926  11.056200
    19  H   11.145027  10.167669   9.544862  10.312401  11.155025
    20  C   10.985819   9.892794   9.234088  10.148712  10.834458
    21  C    9.780590   8.489590   7.781406   8.783188   9.406170
    22  H   10.111301   8.681623   7.919850   8.753818   9.631991
    23  C    9.997527   8.432378   7.620747   8.637082   9.333056
    24  H    9.305677   7.552843   6.687601   7.778921   8.415943
    25  O    9.201371   8.561940   8.102663   8.535507   9.616556
    26  C    8.425507   7.413365   6.839351   7.672945   8.378874
    27  H   11.880836  10.626552   9.900256  10.918816  11.531553
    28  N    7.362303   6.124098   5.509765   6.500526   7.039507
    29  C    8.126844   7.346312   6.864533   7.391725   8.387090
    30  O    7.106180   6.399611   5.990258   6.337706   7.465788
    31  H    9.132374   8.645358   8.250573   8.499146   9.719537
    32  H   10.974607   9.280663   8.412692   9.523546  10.133661
    33  Cl   6.662077   4.680455   3.815082   4.767600   5.548960
    34  H    3.038332   2.130715   2.500564   3.047034   2.446093
    35  H    3.039288   3.464318   3.821680   3.781718   4.274388
    36  O    2.462478   3.276363   3.817226   2.729041   4.165793
    37  H    3.263125   4.013937   4.461465   3.304693   4.903616
    38  H    8.616527   7.875039   7.401138   8.176162   8.829606
    39  H    7.726492   6.139185   5.378612   6.551017   6.995980
    40  H    7.363143   6.222889   5.667623   6.730841   7.069473
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.217578   0.000000
    13  N    2.399179   2.626885   0.000000
    14  H    3.205010   3.470461   1.007597   0.000000
    15  H    2.929779   3.143688   1.009938   1.613617   0.000000
    16  Cu   2.771306   2.013272   2.054546   2.629168   2.503419
    17  H    7.228796   6.459815   5.646437   5.463183   5.784377
    18  H    8.241347   7.390597   7.083757   6.855817   7.504068
    19  H    8.152799   7.127590   7.356614   7.368432   7.723708
    20  C    8.095104   7.157030   6.994002   6.895953   7.313492
    21  C    6.930174   6.031325   5.676975   5.638308   5.896249
    22  H    7.083262   5.989337   6.360523   6.650286   6.455853
    23  C    7.080834   6.090453   5.998751   6.173602   6.028108
    24  H    6.483923   5.554168   5.328993   5.585432   5.220978
    25  O    6.153013   5.072652   5.943302   6.157955   6.465980
    26  C    5.577962   4.723581   4.475120   4.452870   4.888173
    27  H    9.009768   8.073005   7.785873   7.668529   8.009489
    28  N    4.698951   4.029318   3.185259   3.155524   3.489235
    29  C    5.090698   4.052508   4.674480   4.906984   5.175042
    30  O    4.014691   2.908128   4.005553   4.442750   4.524863
    31  H    6.079657   4.959450   6.242835   6.565942   6.789738
    32  H    8.106529   7.135668   6.912317   7.039718   6.860676
    33  Cl   4.119956   3.410089   3.445167   4.171715   3.067671
    34  H    3.445312   4.365128   2.552633   2.629934   2.460485
    35  H    2.067429   2.910981   2.075056   2.205152   2.876328
    36  O    1.295816   2.199420   3.587418   4.332650   4.035135
    37  H    1.865610   2.284541   4.261489   5.057335   4.702512
    38  H    5.908478   5.166375   4.789607   4.584585   5.344971
    39  H    5.125508   4.453539   3.485599   3.538716   3.498505
    40  H    4.980207   4.519074   3.153077   2.805500   3.508547
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.497530   0.000000
    18  H    5.709425   2.476727   0.000000
    19  H    5.624015   3.038438   1.759152   0.000000
    20  C    5.453568   2.116469   1.086072   1.083143   0.000000
    21  C    4.191828   1.087871   2.169957   2.175435   1.524293
    22  H    4.518315   3.049340   3.780681   2.598902   2.783689
    23  C    4.371829   2.134246   3.474262   2.779265   2.524042
    24  H    3.834311   2.512646   4.330190   3.793770   3.485411
    25  O    4.032820   3.960302   3.354909   2.450638   3.023940
    26  C    2.953407   2.086402   2.765586   2.916722   2.563099
    27  H    6.304363   2.408343   1.755201   1.754156   1.085201
    28  N    2.042624   2.551406   4.032312   4.321063   3.841810
    29  C    2.774100   3.435521   3.586053   3.093084   3.266633
    30  O    2.022001   4.333403   4.780551   4.268587   4.453410
    31  H    4.291382   4.879600   4.266910   3.227592   3.926454
    32  H    5.392842   2.448058   3.757052   3.097185   2.756354
    33  Cl   2.460927   4.959610   6.753317   6.318616   6.147151
    34  H    4.553747   7.947744   9.472201   9.878386   9.454069
    35  H    3.417315   7.201316   8.157372   8.504242   8.249880
    36  O    4.027680   8.498722   9.406237   9.253421   9.269499
    37  H    4.283174   8.734665   9.515042   9.200179   9.326614
    38  H    3.527968   2.482381   2.418981   3.074120   2.663145
    39  H    2.460208   2.379163   4.369836   4.534605   3.990773
    40  H    2.630827   2.722695   4.156145   4.819219   4.189221
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170791   0.000000
    23  C    1.525982   1.087055   0.000000
    24  H    2.189651   1.757644   1.086577   0.000000
    25  O    2.949927   2.852515   3.368754   3.906637   0.000000
    26  C    1.543551   2.882107   2.549698   2.778475   2.375272
    27  H    2.141192   3.134948   2.765622   3.760594   4.004189
    28  N    2.505608   3.658158   3.128471   2.819610   3.597029
    29  C    2.582473   2.806732   3.032342   3.251967   1.296845
    30  O    3.588643   3.491690   3.768298   3.674663   2.199792
    31  H    3.856443   3.377600   4.067268   4.517061   0.961437
    32  H    2.149863   1.752302   1.084606   1.749299   4.257336
    33  Cl   4.719174   4.265775   4.105690   3.152785   5.185717
    34  H    8.125218   8.843919   8.427516   7.664302   8.460567
    35  H    7.136899   7.876936   7.651679   7.125254   6.773881
    36  O    8.154811   8.185176   8.266743   7.676249   7.119314
    37  H    8.279043   8.097891   8.304920   7.762369   6.955455
    38  H    2.151656   3.789108   3.465429   3.807730   2.659232
    39  H    2.493516   3.414217   2.719708   2.152121   4.115218
    40  H    2.987296   4.510576   3.864507   3.607700   4.297646
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.482908   0.000000
    28  N    1.475763   4.600829   0.000000
    29  C    1.510342   4.257414   2.406786   0.000000
    30  O    2.394760   5.409558   2.635432   1.216613   0.000000
    31  H    3.214944   4.861532   4.272899   1.866283   2.285264
    32  H    3.480183   2.554206   4.034045   4.071845   4.848778
    33  Cl   4.193225   6.708515   3.293715   4.098190   3.493699
    34  H    6.973277  10.202941   5.632960   7.208972   6.471325
    35  H    5.719598   9.163583   4.719472   5.658247   4.881013
    36  O    6.785601  10.207370   5.978485   6.162927   5.032598
    37  H    6.935787  10.276133   6.284701   6.119234   4.939414
    38  H    1.086099   3.642654   2.084890   2.073377   2.971195
    39  H    2.056341   4.561313   1.009956   2.986756   3.192917
    40  H    2.047636   4.905205   1.007494   3.180712   3.450992
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.957154   0.000000
    33  Cl   5.407099   4.887692   0.000000
    34  H    8.704457   9.269478   5.388849   0.000000
    35  H    6.909374   8.637279   5.234547   2.485481   0.000000
    36  O    6.915363   9.300032   5.171600   3.949322   2.717193
    37  H    6.628695   9.348009   5.312344   4.878259   3.543001
    38  H    3.507256   4.280371   5.137253   7.181909   5.742566
    39  H    4.791567   3.510242   2.833308   5.816864   5.290845
    40  H    5.019088   4.650383   4.040955   5.389849   4.567153
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961557   0.000000
    38  H    7.079925   7.272875   0.000000
    39  H    6.409752   6.717440   2.856404   0.000000
    40  H    6.255774   6.680940   2.192206   1.614545   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.39D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803815    0.310998    0.821475
      2          6           0       -4.117218   -0.489569    0.928295
      3          6           0       -5.338764    0.397160    1.145689
      4          1           0       -5.187699    1.078184    1.978186
      5          1           0       -6.196351   -0.225925    1.377841
      6          1           0       -5.577113    0.981296    0.265257
      7          6           0       -4.319652   -1.453232   -0.236423
      8          1           0       -3.475009   -2.121739   -0.379644
      9          1           0       -4.489928   -0.919516   -1.166733
     10          1           0       -5.187860   -2.075378   -0.048168
     11          6           0       -2.551093    1.027820   -0.484998
     12          8           0       -1.447986    1.063644   -0.999165
     13          7           0       -1.608736   -0.505812    1.101192
     14          1           0       -1.430724   -0.512050    2.092920
     15          1           0       -1.770521   -1.467213    0.837547
     16         29           0        0.007911    0.066047   -0.030439
     17          1           0        3.956073   -1.299245    1.635626
     18          1           0        5.307520    0.747261    1.981434
     19          1           0        5.567339    0.869757    0.245892
     20          6           0        5.351152    0.182565    1.054736
     21          6           0        4.060389   -0.592143    0.815511
     22          1           0        4.259814   -0.718309   -1.342415
     23          6           0        4.108525   -1.377934   -0.491713
     24          1           0        3.204106   -1.952838   -0.671049
     25          8           0        3.532859    1.939366   -0.604080
     26          6           0        2.793113    0.281869    0.928042
     27          1           0        6.177076   -0.517352    1.129754
     28          7           0        1.576261   -0.526700    1.136284
     29          6           0        2.530917    1.199683   -0.242430
     30          8           0        1.444881    1.271297   -0.786071
     31          1           0        3.282665    2.514841   -1.332498
     32          1           0        4.937103   -2.077409   -0.467949
     33         17           0        0.163814   -1.898784   -1.503970
     34          1           0       -3.986094   -1.077473    1.834203
     35          1           0       -2.831133    1.106448    1.561868
     36          8           0       -3.569452    1.644010   -0.997243
     37          1           0       -3.316501    2.103580   -1.803099
     38          1           0        2.904979    0.944925    1.780950
     39          1           0        1.727933   -1.473763    0.819932
     40          1           0        1.373646   -0.586379    2.121388
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7321758      0.1649772      0.1578725
 Leave Link  202 at Fri Jul 30 12:08:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.1383103316 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2750
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       7.02%
 GePol: Cavity surface area                          =    367.510 Ang**2
 GePol: Cavity volume                                =    400.694 Ang**3
 Leave Link  301 at Fri Jul 30 12:08:11 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.15D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   591   591   591   591   591 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 12:08:12 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 12:08:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.005498    0.002551   -0.000964 Ang=  -0.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75504218781    
 Leave Link  401 at Fri Jul 30 12:08:17 2021, MaxMem=  4294967296 cpu:        85.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22687500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2743.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.90D-15 for   2036   1496.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2744.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.04D-11 for   2374   2343.
 E= -2905.01598644853    
 DIIS: error= 5.97D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.01598644853     IErMin= 1 ErrMin= 5.97D-03
 ErrMax= 5.97D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01
 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.97D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.452 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.55D-03 MaxDP=1.49D+00              OVMax= 4.18D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.34D-03    CP:  9.31D-01
 E= -2905.09774765236     Delta-E=       -0.081761203829 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.09774765236     IErMin= 2 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-03 BMatP= 2.28D-01
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com: -0.966D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.956D-01 0.110D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=5.51D-04 MaxDP=1.15D-01 DE=-8.18D-02 OVMax= 9.36D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.48D-04    CP:  9.26D-01  1.07D+00
 E= -2905.10030251305     Delta-E=       -0.002554860688 Rises=F Damp=F
 DIIS: error= 4.67D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10030251305     IErMin= 3 ErrMin= 4.67D-04
 ErrMax= 4.67D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-03 BMatP= 5.41D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03
 Coeff-Com: -0.476D-01 0.406D+00 0.641D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.474D-01 0.404D+00 0.643D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.24D-04 MaxDP=1.87D-02 DE=-2.55D-03 OVMax= 3.34D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  9.29D-01  1.07D+00  1.10D+00
 E= -2905.10061111416     Delta-E=       -0.000308601114 Rises=F Damp=F
 DIIS: error= 5.20D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10061111416     IErMin= 3 ErrMin= 4.67D-04
 ErrMax= 5.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-04 BMatP= 1.68D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03
 Coeff-Com: -0.157D-02-0.415D-01 0.274D+00 0.769D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.156D-02-0.413D-01 0.272D+00 0.770D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.72D-05 MaxDP=5.60D-03 DE=-3.09D-04 OVMax= 3.46D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.39D-05    CP:  9.29D-01  1.07D+00  1.19D+00  1.09D+00
 E= -2905.10069592209     Delta-E=       -0.000084807923 Rises=F Damp=F
 DIIS: error= 4.35D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10069592209     IErMin= 5 ErrMin= 4.35D-04
 ErrMax= 4.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 3.14D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03
 Coeff-Com:  0.244D-02-0.488D-01 0.912D-01 0.377D+00 0.579D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.243D-02-0.486D-01 0.908D-01 0.375D+00 0.580D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=1.38D-03 DE=-8.48D-05 OVMax= 2.04D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  9.29D-01  1.07D+00  1.19D+00  1.08D+00  9.81D-01
 E= -2905.10071935552     Delta-E=       -0.000023433432 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10071935552     IErMin= 6 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 5.44D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.27D-03
 Coeff-Com:  0.112D-02-0.615D-02-0.338D-01-0.642D-01 0.189D+00 0.914D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.111D-02-0.612D-02-0.336D-01-0.640D-01 0.188D+00 0.914D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.80D-03 DE=-2.34D-05 OVMax= 3.26D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.62D-06    CP:  9.29D-01  1.07D+00  1.20D+00  1.06D+00  1.05D+00
                    CP:  1.32D+00
 E= -2905.10074532355     Delta-E=       -0.000025968029 Rises=F Damp=F
 DIIS: error= 3.80D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10074532355     IErMin= 7 ErrMin= 3.80D-04
 ErrMax= 3.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.91D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
 Coeff-Com: -0.638D-03 0.206D-01-0.562D-01-0.205D+00-0.226D+00 0.396D+00
 Coeff-Com:  0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.636D-03 0.205D-01-0.560D-01-0.204D+00-0.225D+00 0.395D+00
 Coeff:      0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.60D-03 DE=-2.60D-05 OVMax= 4.31D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.66D-06    CP:  9.29D-01  1.07D+00  1.19D+00  1.06D+00  1.15D+00
                    CP:  1.82D+00  1.83D+00
 E= -2905.10077528697     Delta-E=       -0.000029963423 Rises=F Damp=F
 DIIS: error= 3.13D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10077528697     IErMin= 8 ErrMin= 3.13D-04
 ErrMax= 3.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-06 BMatP= 1.38D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03
 Coeff-Com: -0.175D-02 0.235D-01-0.557D-02-0.871D-01-0.394D+00-0.678D+00
 Coeff-Com:  0.707D+00 0.144D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.174D-02 0.234D-01-0.555D-02-0.868D-01-0.393D+00-0.676D+00
 Coeff:      0.704D+00 0.143D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=3.13D-03 DE=-3.00D-05 OVMax= 7.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.85D-06    CP:  9.29D-01  1.07D+00  1.18D+00  1.02D+00  1.23D+00
                    CP:  2.78D+00  3.00D+00  2.58D+00
 E= -2905.10081654476     Delta-E=       -0.000041257789 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10081654476     IErMin= 9 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 9.81D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com: -0.709D-04-0.102D-01 0.507D-01 0.154D+00 0.460D-01-0.691D+00
 Coeff-Com: -0.652D+00 0.586D+00 0.152D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.708D-04-0.102D-01 0.506D-01 0.154D+00 0.460D-01-0.689D+00
 Coeff:     -0.651D+00 0.585D+00 0.152D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.06D-05 MaxDP=4.14D-03 DE=-4.13D-05 OVMax= 9.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.13D-05    CP:  9.29D-01  1.07D+00  1.17D+00  9.50D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00
 E= -2905.10084227309     Delta-E=       -0.000025728330 Rises=F Damp=F
 DIIS: error= 5.73D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10084227309     IErMin=10 ErrMin= 5.73D-05
 ErrMax= 5.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 4.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.586D-03-0.122D-01 0.210D-01 0.835D-01 0.149D+00-0.393D-01
 Coeff-Com: -0.429D+00-0.301D+00 0.561D+00 0.966D+00
 Coeff:      0.586D-03-0.122D-01 0.210D-01 0.835D-01 0.149D+00-0.393D-01
 Coeff:     -0.429D+00-0.301D+00 0.561D+00 0.966D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.94D-03 DE=-2.57D-05 OVMax= 3.47D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.52D-06    CP:  9.29D-01  1.07D+00  1.17D+00  9.20D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2905.10084527978     Delta-E=       -0.000003006686 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10084527978     IErMin=11 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 9.38D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.962D-04-0.514D-03-0.293D-02-0.773D-02 0.146D-01 0.784D-01
 Coeff-Com:  0.347D-01-0.122D+00-0.128D+00 0.131D+00 0.100D+01
 Coeff:      0.962D-04-0.514D-03-0.293D-02-0.773D-02 0.146D-01 0.784D-01
 Coeff:      0.347D-01-0.122D+00-0.128D+00 0.131D+00 0.100D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=3.72D-04 DE=-3.01D-06 OVMax= 6.10D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  9.29D-01  1.07D+00  1.16D+00  9.18D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.25D+00
 E= -2905.10084549302     Delta-E=       -0.000000213245 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10084549302     IErMin=12 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-04 0.176D-02-0.370D-02-0.147D-01-0.175D-01 0.159D-01
 Coeff-Com:  0.828D-01 0.105D-01-0.115D+00-0.120D+00 0.347D+00 0.812D+00
 Coeff:     -0.682D-04 0.176D-02-0.370D-02-0.147D-01-0.175D-01 0.159D-01
 Coeff:      0.828D-01 0.105D-01-0.115D+00-0.120D+00 0.347D+00 0.812D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.75D-04 DE=-2.13D-07 OVMax= 1.68D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.07D-07    CP:  9.29D-01  1.07D+00  1.16D+00  9.15D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.34D+00  1.14D+00
 E= -2905.10084556568     Delta-E=       -0.000000072663 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10084556568     IErMin=13 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 5.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04 0.135D-03 0.513D-03 0.108D-02-0.218D-02-0.182D-01
 Coeff-Com: -0.247D-02 0.224D-01 0.232D-01-0.344D-01-0.151D+00 0.126D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.190D-04 0.135D-03 0.513D-03 0.108D-02-0.218D-02-0.182D-01
 Coeff:     -0.247D-02 0.224D-01 0.232D-01-0.344D-01-0.151D+00 0.126D+00
 Coeff:      0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=2.22D-04 DE=-7.27D-08 OVMax= 1.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.03D-07    CP:  9.29D-01  1.07D+00  1.16D+00  9.11D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.42D+00  1.23D+00  1.66D+00
 E= -2905.10084563051     Delta-E=       -0.000000064823 Rises=F Damp=F
 DIIS: error= 9.67D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10084563051     IErMin=14 ErrMin= 9.67D-06
 ErrMax= 9.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 3.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.661D-04-0.156D-02 0.288D-02 0.117D-01 0.155D-01 0.358D-02
 Coeff-Com: -0.759D-01-0.180D-01 0.841D-01 0.125D+00-0.305D+00-0.866D+00
 Coeff-Com: -0.451D+00 0.247D+01
 Coeff:      0.661D-04-0.156D-02 0.288D-02 0.117D-01 0.155D-01 0.358D-02
 Coeff:     -0.759D-01-0.180D-01 0.841D-01 0.125D+00-0.305D+00-0.866D+00
 Coeff:     -0.451D+00 0.247D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=3.78D-04 DE=-6.48D-08 OVMax= 4.40D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.15D-07    CP:  9.29D-01  1.07D+00  1.16D+00  9.06D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.56D+00  1.61D+00  3.00D+00  3.00D+00
 E= -2905.10084578096     Delta-E=       -0.000000150450 Rises=F Damp=F
 DIIS: error= 6.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10084578096     IErMin=15 ErrMin= 6.88D-06
 ErrMax= 6.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-04-0.344D-03 0.148D-03 0.456D-03 0.496D-02 0.193D-01
 Coeff-Com: -0.891D-02-0.283D-01-0.478D-02 0.611D-01 0.267D-01-0.354D+00
 Coeff-Com: -0.120D+01 0.700D+00 0.179D+01
 Coeff:      0.260D-04-0.344D-03 0.148D-03 0.456D-03 0.496D-02 0.193D-01
 Coeff:     -0.891D-02-0.283D-01-0.478D-02 0.611D-01 0.267D-01-0.354D+00
 Coeff:     -0.120D+01 0.700D+00 0.179D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.07D-06 MaxDP=5.17D-04 DE=-1.50D-07 OVMax= 6.14D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  9.29D-01  1.07D+00  1.16D+00  8.98D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.76D+00  2.14D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2905.10084590208     Delta-E=       -0.000000121126 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10084590208     IErMin=16 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 1.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04 0.566D-03-0.131D-02-0.534D-02-0.495D-02 0.842D-02
 Coeff-Com:  0.287D-01-0.497D-02-0.400D-01-0.249D-01 0.153D+00 0.252D+00
 Coeff-Com: -0.315D+00-0.835D+00 0.766D+00 0.102D+01
 Coeff:     -0.185D-04 0.566D-03-0.131D-02-0.534D-02-0.495D-02 0.842D-02
 Coeff:      0.287D-01-0.497D-02-0.400D-01-0.249D-01 0.153D+00 0.252D+00
 Coeff:     -0.315D+00-0.835D+00 0.766D+00 0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=2.56D-04 DE=-1.21D-07 OVMax= 2.99D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.31D-07    CP:  9.29D-01  1.07D+00  1.16D+00  8.94D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.85D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -2905.10084592330     Delta-E=       -0.000000021221 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10084592330     IErMin=17 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.832D-05 0.232D-03-0.529D-03-0.189D-02-0.268D-02 0.229D-02
 Coeff-Com:  0.880D-02 0.332D-02-0.156D-01-0.155D-01 0.638D-01 0.159D+00
 Coeff-Com:  0.482D-01-0.436D+00 0.188D-01 0.398D+00 0.770D+00
 Coeff:     -0.832D-05 0.232D-03-0.529D-03-0.189D-02-0.268D-02 0.229D-02
 Coeff:      0.880D-02 0.332D-02-0.156D-01-0.155D-01 0.638D-01 0.159D+00
 Coeff:      0.482D-01-0.436D+00 0.188D-01 0.398D+00 0.770D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.74D-07 MaxDP=3.59D-05 DE=-2.12D-08 OVMax= 5.15D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.39D-08    CP:  9.29D-01  1.07D+00  1.16D+00  8.93D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.86D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.25D+00
 E= -2905.10084592492     Delta-E=       -0.000000001615 Rises=F Damp=F
 DIIS: error= 9.47D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10084592492     IErMin=18 ErrMin= 9.47D-07
 ErrMax= 9.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-10 BMatP= 1.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05-0.662D-04 0.120D-03 0.729D-03 0.152D-03-0.174D-03
 Coeff-Com: -0.575D-02 0.330D-02 0.388D-02 0.142D-02-0.171D-01-0.504D-02
 Coeff-Com:  0.120D+00 0.788D-01-0.244D+00-0.184D+00 0.322D+00 0.925D+00
 Coeff:      0.209D-05-0.662D-04 0.120D-03 0.729D-03 0.152D-03-0.174D-03
 Coeff:     -0.575D-02 0.330D-02 0.388D-02 0.142D-02-0.171D-01-0.504D-02
 Coeff:      0.120D+00 0.788D-01-0.244D+00-0.184D+00 0.322D+00 0.925D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.49D-05 DE=-1.62D-09 OVMax= 2.16D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.28D-08    CP:  9.29D-01  1.07D+00  1.16D+00  8.93D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.86D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.35D+00  1.48D+00
 E= -2905.10084592553     Delta-E=       -0.000000000608 Rises=F Damp=F
 DIIS: error= 7.77D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10084592553     IErMin=19 ErrMin= 7.77D-07
 ErrMax= 7.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 4.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05-0.726D-04 0.186D-03 0.643D-03 0.783D-03-0.107D-02
 Coeff-Com: -0.305D-02-0.444D-03 0.572D-02 0.438D-02-0.264D-01-0.525D-01
 Coeff-Com:  0.703D-02 0.154D+00-0.460D-01-0.160D+00-0.176D+00 0.165D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.222D-05-0.726D-04 0.186D-03 0.643D-03 0.783D-03-0.107D-02
 Coeff:     -0.305D-02-0.444D-03 0.572D-02 0.438D-02-0.264D-01-0.525D-01
 Coeff:      0.703D-02 0.154D+00-0.460D-01-0.160D+00-0.176D+00 0.165D+00
 Coeff:      0.113D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.91D-08 MaxDP=8.77D-06 DE=-6.08D-10 OVMax= 1.50D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  9.29D-01  1.07D+00  1.16D+00  8.93D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.86D+00  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.38D+00  1.67D+00  1.47D+00
 E= -2905.10084592580     Delta-E=       -0.000000000276 Rises=F Damp=F
 DIIS: error= 6.51D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10084592580     IErMin=20 ErrMin= 6.51D-07
 ErrMax= 6.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.704D-06 0.228D-04-0.258D-04-0.250D-03-0.242D-04-0.437D-03
 Coeff-Com:  0.244D-02-0.119D-02-0.111D-02-0.102D-02 0.662D-02 0.546D-02
 Coeff-Com: -0.451D-01-0.419D-01 0.935D-01 0.921D-01-0.905D-01-0.393D+00
 Coeff-Com: -0.210D+00 0.158D+01
 Coeff:     -0.704D-06 0.228D-04-0.258D-04-0.250D-03-0.242D-04-0.437D-03
 Coeff:      0.244D-02-0.119D-02-0.111D-02-0.102D-02 0.662D-02 0.546D-02
 Coeff:     -0.451D-01-0.419D-01 0.935D-01 0.921D-01-0.905D-01-0.393D+00
 Coeff:     -0.210D+00 0.158D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.73D-08 MaxDP=6.13D-06 DE=-2.76D-10 OVMax= 1.97D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10084592625     Delta-E=       -0.000000000453 Rises=F Damp=F
 DIIS: error= 5.25D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10084592625     IErMin=20 ErrMin= 5.25D-07
 ErrMax= 5.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-11 BMatP= 1.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.465D-04-0.161D-03-0.519D-03-0.540D-03 0.112D-02 0.247D-02
 Coeff-Com: -0.293D-04-0.511D-02-0.352D-02 0.271D-01 0.494D-01-0.140D-01
 Coeff-Com: -0.142D+00 0.448D-01 0.158D+00 0.153D+00-0.206D+00-0.118D+01
 Coeff-Com:  0.199D+00 0.192D+01
 Coeff:      0.465D-04-0.161D-03-0.519D-03-0.540D-03 0.112D-02 0.247D-02
 Coeff:     -0.293D-04-0.511D-02-0.352D-02 0.271D-01 0.494D-01-0.140D-01
 Coeff:     -0.142D+00 0.448D-01 0.158D+00 0.153D+00-0.206D+00-0.118D+01
 Coeff:      0.199D+00 0.192D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.32D-08 MaxDP=1.21D-05 DE=-4.53D-10 OVMax= 3.49D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.17D-08    CP:  1.00D+00
 E= -2905.10084592665     Delta-E=       -0.000000000397 Rises=F Damp=F
 DIIS: error= 2.90D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10084592665     IErMin=20 ErrMin= 2.90D-07
 ErrMax= 2.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 7.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04 0.260D-04-0.114D-03 0.445D-03-0.884D-03 0.683D-03
 Coeff-Com: -0.397D-03-0.170D-03 0.312D-02 0.915D-02 0.201D-01-0.107D-01
 Coeff-Com: -0.405D-01-0.114D-01 0.859D-01 0.166D+00-0.162D+00-0.840D+00
 Coeff-Com:  0.478D+00 0.130D+01
 Coeff:     -0.184D-04 0.260D-04-0.114D-03 0.445D-03-0.884D-03 0.683D-03
 Coeff:     -0.397D-03-0.170D-03 0.312D-02 0.915D-02 0.201D-01-0.107D-01
 Coeff:     -0.405D-01-0.114D-01 0.859D-01 0.166D+00-0.162D+00-0.840D+00
 Coeff:      0.478D+00 0.130D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=5.86D-06 DE=-3.97D-10 OVMax= 2.39D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00  1.62D+00
 E= -2905.10084592673     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.25D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10084592673     IErMin=20 ErrMin= 1.25D-07
 ErrMax= 1.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-12 BMatP= 2.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.985D-05 0.823D-04 0.405D-06-0.126D-03 0.408D-03
 Coeff-Com:  0.484D-03-0.646D-02-0.130D-01-0.343D-03 0.401D-01-0.543D-02
 Coeff-Com: -0.485D-01-0.621D-01 0.576D-01 0.449D+00-0.760D-01-0.751D+00
 Coeff-Com:  0.756D-01 0.134D+01
 Coeff:     -0.127D-04 0.985D-05 0.823D-04 0.405D-06-0.126D-03 0.408D-03
 Coeff:      0.484D-03-0.646D-02-0.130D-01-0.343D-03 0.401D-01-0.543D-02
 Coeff:     -0.485D-01-0.621D-01 0.576D-01 0.449D+00-0.760D-01-0.751D+00
 Coeff:      0.756D-01 0.134D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=6.02D-06 DE=-7.46D-11 OVMax= 1.22D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.87D+00  1.82D+00
 E= -2905.10084592684     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 4.10D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10084592684     IErMin=20 ErrMin= 4.10D-08
 ErrMax= 4.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 8.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-04-0.550D-04 0.106D-03-0.198D-03 0.253D-03 0.254D-03
 Coeff-Com: -0.234D-02-0.559D-02-0.397D-02 0.134D-01 0.522D-02-0.102D-01
 Coeff-Com: -0.292D-01-0.153D-01 0.134D+00 0.172D+00-0.284D+00-0.311D+00
 Coeff-Com:  0.318D+00 0.102D+01
 Coeff:      0.464D-04-0.550D-04 0.106D-03-0.198D-03 0.253D-03 0.254D-03
 Coeff:     -0.234D-02-0.559D-02-0.397D-02 0.134D-01 0.522D-02-0.102D-01
 Coeff:     -0.292D-01-0.153D-01 0.134D+00 0.172D+00-0.284D+00-0.311D+00
 Coeff:      0.318D+00 0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.89D-06 DE=-1.17D-10 OVMax= 3.92D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.68D-09    CP:  1.00D+00  1.94D+00  2.17D+00  1.40D+00
 E= -2905.10084592683     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10084592684     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-13 BMatP= 2.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.747D-04 0.137D-03-0.648D-04-0.879D-04-0.676D-04 0.163D-02
 Coeff-Com:  0.238D-02-0.389D-02-0.970D-02 0.833D-02 0.155D-01 0.548D-02
 Coeff-Com: -0.381D-01-0.102D+00 0.119D+00 0.145D+00-0.155D+00-0.350D+00
 Coeff-Com:  0.332D+00 0.103D+01
 Coeff:     -0.747D-04 0.137D-03-0.648D-04-0.879D-04-0.676D-04 0.163D-02
 Coeff:      0.238D-02-0.389D-02-0.970D-02 0.833D-02 0.155D-01 0.548D-02
 Coeff:     -0.381D-01-0.102D+00 0.119D+00 0.145D+00-0.155D+00-0.350D+00
 Coeff:      0.332D+00 0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.32D-09 MaxDP=2.73D-06 DE= 1.55D-11 OVMax= 1.57D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.01D-09    CP:  1.00D+00  1.97D+00  2.39D+00  1.55D+00  1.36D+00
 E= -2905.10084592686     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 5.42D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10084592686     IErMin=20 ErrMin= 5.42D-09
 ErrMax= 5.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 6.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-04 0.343D-04-0.404D-04-0.737D-04 0.666D-03 0.186D-02
 Coeff-Com:  0.687D-03-0.553D-02 0.482D-03 0.565D-02 0.636D-02-0.711D-02
 Coeff-Com: -0.475D-01 0.411D-02 0.806D-01 0.961D-02-0.143D+00-0.567D-01
 Coeff-Com:  0.233D+00 0.918D+00
 Coeff:     -0.298D-04 0.343D-04-0.404D-04-0.737D-04 0.666D-03 0.186D-02
 Coeff:      0.687D-03-0.553D-02 0.482D-03 0.565D-02 0.636D-02-0.711D-02
 Coeff:     -0.475D-01 0.411D-02 0.806D-01 0.961D-02-0.143D+00-0.567D-01
 Coeff:      0.233D+00 0.918D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.49D-09 MaxDP=6.72D-07 DE=-3.37D-11 OVMax= 2.79D-07

 Error on total polarization charges =  0.01641
 SCF Done:  E(UBHandHLYP) =  -2905.10084593     A.U. after   26 cycles
            NFock= 26  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900699572593D+03 PE=-1.118477354477D+04 EE= 3.223834815917D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Fri Jul 30 12:20:56 2021, MaxMem=  4294967296 cpu:     12085.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.93119302D+02


 **** Warning!!: The largest beta MO coefficient is  0.89177289D+02

 Leave Link  801 at Fri Jul 30 12:20:56 2021, MaxMem=  4294967296 cpu:         9.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 12:20:59 2021, MaxMem=  4294967296 cpu:        29.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 12:20:59 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 12:35:22 2021, MaxMem=  4294967296 cpu:     13784.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.06D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.33D+01 6.46D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.44D-01 8.38D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.39D-03 3.98D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.96D-05 5.15D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.68D-07 5.45D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.84D-09 3.61D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 3.08D-11 4.47D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.78D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.01D-15 3.21D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D-15 1.84D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.98D-15 2.92D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 7.25D-16 1.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 13:55:27 2021, MaxMem=  4294967296 cpu:     76472.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Fri Jul 30 13:55:45 2021, MaxMem=  4294967296 cpu:       289.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 13:55:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 14:05:46 2021, MaxMem=  4294967296 cpu:      9345.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.05587883D-01 2.88768914D+00 4.27314552D+00
 Polarizability= 2.48112336D+02-3.49020533D-01 2.02432945D+02
                 7.84506120D-01-1.52586363D+00 2.00518070D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000180367   -0.000435102    0.000143436
      2        6           0.000028761    0.000475852   -0.000161197
      3        6           0.000299978   -0.000116904    0.000072186
      4        1           0.000017146    0.000028180    0.000003477
      5        1          -0.000007250    0.000074246   -0.000013064
      6        1           0.000013034    0.000162834    0.000102120
      7        6           0.000225526   -0.000121212   -0.000454352
      8        1           0.000267612    0.000166396    0.000233332
      9        1          -0.000145398    0.000101774   -0.000018091
     10        1          -0.000139838    0.000112059    0.000102359
     11        6           0.000275841    0.000307488    0.000148906
     12        8          -0.001024730   -0.000292402   -0.000198045
     13        7           0.000322338   -0.000427169    0.000022897
     14        1          -0.000005407   -0.000012369    0.000188763
     15        1          -0.000152596    0.000137472   -0.000106933
     16       29          -0.000338150    0.000588064   -0.000709110
     17        1           0.000094303    0.000052329   -0.000099025
     18        1           0.000039718    0.000014632   -0.000017724
     19        1          -0.000004065    0.000039881    0.000074342
     20        6          -0.000191357   -0.000169707    0.000120445
     21        6           0.000028573    0.000425817   -0.000108344
     22        1           0.000021351   -0.000105786   -0.000003053
     23        6           0.000079425   -0.000104308   -0.000248961
     24        1           0.000319022    0.000149916    0.000312085
     25        8          -0.000100989   -0.000187051   -0.000029647
     26        6           0.000233757   -0.000073922   -0.000031070
     27        1           0.000006540   -0.000013697   -0.000001407
     28        7           0.000084042   -0.000236203    0.000025508
     29        6          -0.000469930    0.000337731    0.000044019
     30        8           0.000941581    0.000307735   -0.000047823
     31        1           0.000031360    0.000038811    0.000081970
     32        1           0.000129627   -0.000042066    0.000090153
     33       17          -0.000636350   -0.000103623    0.000060114
     34        1          -0.000025901    0.000035183    0.000095279
     35        1           0.000124136   -0.000074897    0.000162726
     36        8           0.000105558   -0.000325755   -0.000084042
     37        1          -0.000135421   -0.000033862    0.000225744
     38        1           0.000024339   -0.000324051   -0.000160555
     39        1           0.000228398   -0.000313589   -0.000056781
     40        1          -0.000384214   -0.000042727    0.000239363
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001024730 RMS     0.000244337
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 14:05:47 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001171355 RMS     0.000258279
 Search for a local minimum.
 Step number  15 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25828D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.46D-04 DEPred=-4.85D-04 R=-7.13D-01
 Trust test=-7.13D-01 RLast= 1.05D+00 DXMaxT set to 3.75D-01
 ITU= -1  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.66409.
 Iteration  1 RMS(Cart)=  0.11145495 RMS(Int)=  0.00266687
 Iteration  2 RMS(Cart)=  0.00632704 RMS(Int)=  0.00017809
 Iteration  3 RMS(Cart)=  0.00001131 RMS(Int)=  0.00017804
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017804
 ITry= 1 IFail=0 DXMaxC= 4.32D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91370  -0.00040   0.00352   0.00000   0.00352   2.91723
    R2        2.85628  -0.00049  -0.00367   0.00000  -0.00364   2.85264
    R3        2.78607  -0.00005   0.00188   0.00000   0.00212   2.78819
    R4        2.05422   0.00016  -0.00135   0.00000  -0.00135   2.05287
    R5        2.88189  -0.00019  -0.00075   0.00000  -0.00075   2.88114
    R6        2.88218   0.00027   0.00092   0.00000   0.00092   2.88310
    R7        2.05580  -0.00008  -0.00007   0.00000  -0.00007   2.05573
    R8        2.05248  -0.00002  -0.00004   0.00000  -0.00004   2.05244
    R9        2.05067   0.00001   0.00008   0.00000   0.00008   2.05074
   R10        2.04683   0.00018   0.00039   0.00000   0.00039   2.04723
   R11        2.05350   0.00009  -0.00027   0.00000  -0.00027   2.05323
   R12        2.05218   0.00008   0.00125   0.00000   0.00125   2.05343
   R13        2.04954   0.00005   0.00007   0.00000   0.00007   2.04961
   R14        2.30089  -0.00073  -0.00212   0.00000  -0.00231   2.29858
   R15        2.44874  -0.00006   0.00127   0.00000   0.00127   2.45000
   R16        3.80453   0.00043   0.00489   0.00000   0.00466   3.80920
   R17        1.90408   0.00000  -0.00016   0.00000  -0.00016   1.90392
   R18        1.90851   0.00016  -0.00035   0.00000  -0.00035   1.90815
   R19        3.88253  -0.00011   0.00024   0.00000   0.00038   3.88291
   R20        3.86000   0.00062   0.01368   0.00000   0.01381   3.87381
   R21        3.82103   0.00052   0.00050   0.00000   0.00034   3.82137
   R22        4.65048  -0.00018  -0.01062   0.00000  -0.01062   4.63986
   R23        2.05578   0.00002  -0.00069   0.00000  -0.00069   2.05509
   R24        2.05238  -0.00003   0.00000   0.00000   0.00000   2.05238
   R25        2.04684   0.00008   0.00003   0.00000   0.00003   2.04687
   R26        2.88050   0.00000   0.00087   0.00000   0.00087   2.88137
   R27        2.05073   0.00000   0.00004   0.00000   0.00004   2.05077
   R28        2.88369  -0.00010   0.00014   0.00000   0.00014   2.88383
   R29        2.91689   0.00037  -0.00236   0.00000  -0.00236   2.91453
   R30        2.05424  -0.00007  -0.00118   0.00000  -0.00118   2.05305
   R31        2.05333  -0.00038   0.00006   0.00000   0.00006   2.05339
   R32        2.04961   0.00004   0.00013   0.00000   0.00013   2.04974
   R33        2.45068  -0.00005  -0.00037   0.00000  -0.00037   2.45031
   R34        1.81685   0.00008   0.00009   0.00000   0.00009   1.81694
   R35        2.78879   0.00049  -0.00298   0.00000  -0.00281   2.78598
   R36        2.85413   0.00021   0.00119   0.00000   0.00118   2.85531
   R37        2.05243   0.00018   0.00165   0.00000   0.00165   2.05408
   R38        1.90854  -0.00002   0.00069   0.00000   0.00069   1.90924
   R39        1.90389   0.00012   0.00058   0.00000   0.00058   1.90447
   R40        2.29907  -0.00030   0.00056   0.00000   0.00040   2.29947
   R41        1.81708   0.00005  -0.00014   0.00000  -0.00014   1.81694
    A1        2.03594  -0.00072  -0.02106   0.00000  -0.02141   2.01453
    A2        1.97108   0.00003  -0.00545   0.00000  -0.00575   1.96533
    A3        1.88741   0.00050   0.00366   0.00000   0.00380   1.89121
    A4        1.86628   0.00043   0.00516   0.00000   0.00603   1.87231
    A5        1.81924  -0.00004   0.01216   0.00000   0.01205   1.83128
    A6        1.87188  -0.00019   0.00873   0.00000   0.00863   1.88052
    A7        1.97174  -0.00015  -0.00062   0.00000  -0.00062   1.97112
    A8        1.96949  -0.00021  -0.00306   0.00000  -0.00306   1.96643
    A9        1.80864   0.00009   0.00035   0.00000   0.00034   1.80899
   A10        1.94972   0.00025   0.00024   0.00000   0.00025   1.94997
   A11        1.86718   0.00003   0.00111   0.00000   0.00111   1.86829
   A12        1.88648  -0.00001   0.00243   0.00000   0.00243   1.88890
   A13        1.94168   0.00001   0.00072   0.00000   0.00072   1.94239
   A14        1.90673   0.00000  -0.00050   0.00000  -0.00050   1.90623
   A15        1.95408  -0.00007  -0.00016   0.00000  -0.00016   1.95392
   A16        1.88175   0.00004   0.00055   0.00000   0.00055   1.88230
   A17        1.89177   0.00002  -0.00017   0.00000  -0.00017   1.89160
   A18        1.88562   0.00001  -0.00044   0.00000  -0.00044   1.88518
   A19        1.96729  -0.00007   0.00063   0.00000   0.00063   1.96791
   A20        1.94388   0.00005  -0.00212   0.00000  -0.00212   1.94176
   A21        1.91361   0.00006   0.00031   0.00000   0.00031   1.91392
   A22        1.88737  -0.00007  -0.00272   0.00000  -0.00272   1.88465
   A23        1.86733   0.00017   0.00675   0.00000   0.00675   1.87408
   A24        1.88084  -0.00014  -0.00272   0.00000  -0.00272   1.87813
   A25        2.12992  -0.00012   0.00572   0.00000   0.00639   2.13631
   A26        2.02173  -0.00039  -0.00616   0.00000  -0.00647   2.01526
   A27        2.13066   0.00051   0.00083   0.00000   0.00051   2.13118
   A28        2.02349   0.00010   0.00102   0.00000   0.00164   2.02513
   A29        1.91068   0.00000  -0.00127   0.00000  -0.00172   1.90896
   A30        1.92625   0.00008  -0.00167   0.00000  -0.00196   1.92429
   A31        1.95964  -0.00030   0.00927   0.00000   0.01048   1.97012
   A32        1.85391   0.00002  -0.00062   0.00000  -0.00041   1.85350
   A33        1.98759   0.00030  -0.00127   0.00000  -0.00167   1.98592
   A34        1.82061  -0.00008  -0.00527   0.00000  -0.00559   1.81502
   A35        1.40395  -0.00007   0.00099   0.00000   0.00115   1.40510
   A36        2.91250  -0.00039  -0.03553   0.00000  -0.03548   2.87702
   A37        1.60955   0.00001  -0.00911   0.00000  -0.00975   1.59981
   A38        1.72473  -0.00013   0.02238   0.00000   0.02231   1.74704
   A39        1.78113   0.00014   0.00897   0.00000   0.00860   1.78973
   A40        2.76778  -0.00001   0.02116   0.00000   0.02127   2.78904
   A41        1.72887  -0.00044  -0.02173   0.00000  -0.02174   1.70713
   A42        1.41089  -0.00022  -0.00676   0.00000  -0.00626   1.40462
   A43        1.63251   0.00053   0.01211   0.00000   0.01207   1.64458
   A44        1.77943   0.00043  -0.00086   0.00000  -0.00094   1.77849
   A45        1.89159  -0.00002   0.00037   0.00000   0.00037   1.89196
   A46        1.94351   0.00005  -0.00135   0.00000  -0.00135   1.94216
   A47        1.88277  -0.00003  -0.00049   0.00000  -0.00049   1.88228
   A48        1.95440  -0.00002   0.00016   0.00000   0.00016   1.95456
   A49        1.88484   0.00001   0.00007   0.00000   0.00007   1.88492
   A50        1.90448   0.00001   0.00125   0.00000   0.00125   1.90574
   A51        1.86841   0.00018  -0.00105   0.00000  -0.00105   1.86736
   A52        1.89033  -0.00005  -0.00030   0.00000  -0.00029   1.89003
   A53        1.80735  -0.00001   0.00280   0.00000   0.00280   1.81016
   A54        1.94921  -0.00033  -0.00021   0.00000  -0.00021   1.94900
   A55        1.97796  -0.00061  -0.00457   0.00000  -0.00457   1.97339
   A56        1.96051   0.00085   0.00347   0.00000   0.00347   1.96398
   A57        1.94154  -0.00018  -0.00038   0.00000  -0.00038   1.94116
   A58        1.96881   0.00034   0.00138   0.00000   0.00138   1.97018
   A59        1.91497  -0.00013   0.00039   0.00000   0.00039   1.91537
   A60        1.88361  -0.00011   0.00071   0.00000   0.00071   1.88432
   A61        1.87775   0.00004   0.00078   0.00000   0.00078   1.87853
   A62        1.87368   0.00004  -0.00298   0.00000  -0.00298   1.87070
   A63        1.93011   0.00010   0.00071   0.00000   0.00071   1.93082
   A64        1.95737   0.00117   0.01041   0.00000   0.01019   1.96757
   A65        2.01543  -0.00046   0.00430   0.00000   0.00406   2.01949
   A66        1.89481  -0.00037  -0.00147   0.00000  -0.00137   1.89344
   A67        1.87461  -0.00031  -0.00422   0.00000  -0.00367   1.87094
   A68        1.88452  -0.00045  -0.00791   0.00000  -0.00799   1.87653
   A69        1.82913   0.00035  -0.00300   0.00000  -0.00307   1.82607
   A70        1.97524   0.00013  -0.00762   0.00000  -0.00677   1.96847
   A71        1.78085   0.00015   0.00386   0.00000   0.00363   1.78448
   A72        2.00564  -0.00025   0.00063   0.00000   0.00035   2.00599
   A73        1.92383   0.00001   0.00513   0.00000   0.00496   1.92879
   A74        1.91373  -0.00004  -0.00020   0.00000  -0.00053   1.91320
   A75        1.85556   0.00002  -0.00071   0.00000  -0.00057   1.85499
   A76        2.01374  -0.00023   0.00294   0.00000   0.00274   2.01648
   A77        2.13116  -0.00006   0.00037   0.00000   0.00017   2.13133
   A78        2.13771   0.00028  -0.00347   0.00000  -0.00307   2.13464
   A79        2.01786   0.00010   0.00130   0.00000   0.00167   2.01953
   A80        1.93032   0.00036   0.00093   0.00000   0.00093   1.93126
    D1       -1.33321   0.00010  -0.01479   0.00000  -0.01458  -1.34779
    D2        0.89941   0.00014  -0.01762   0.00000  -0.01741   0.88200
    D3        2.93560   0.00008  -0.01602   0.00000  -0.01581   2.91979
    D4        2.77736   0.00008   0.00017   0.00000  -0.00004   2.77732
    D5       -1.27321   0.00012  -0.00266   0.00000  -0.00287  -1.27608
    D6        0.76298   0.00006  -0.00106   0.00000  -0.00126   0.76172
    D7        0.70877  -0.00003  -0.00979   0.00000  -0.00979   0.69898
    D8        2.94139   0.00000  -0.01261   0.00000  -0.01262   2.92877
    D9       -1.30561  -0.00005  -0.01101   0.00000  -0.01101  -1.31662
   D10       -2.43925   0.00030   0.12905   0.00000   0.12909  -2.31017
   D11        0.74626   0.00030   0.11650   0.00000   0.11655   0.86281
   D12       -0.21426   0.00016   0.11039   0.00000   0.11034  -0.10392
   D13        2.97126   0.00016   0.09784   0.00000   0.09780   3.06905
   D14        1.76482   0.00011   0.12801   0.00000   0.12806   1.89287
   D15       -1.33285   0.00011   0.11546   0.00000   0.11552  -1.21734
   D16       -1.51223  -0.00052  -0.13657   0.00000  -0.13649  -1.64872
   D17        0.52233  -0.00045  -0.13903   0.00000  -0.13914   0.38319
   D18        2.54548  -0.00069  -0.14098   0.00000  -0.14093   2.40455
   D19        2.50837   0.00006  -0.10915   0.00000  -0.10900   2.39937
   D20       -1.74026   0.00013  -0.11161   0.00000  -0.11164  -1.85190
   D21        0.28289  -0.00011  -0.11356   0.00000  -0.11344   0.16945
   D22        0.56538  -0.00001  -0.12955   0.00000  -0.12954   0.43584
   D23        2.59994   0.00006  -0.13202   0.00000  -0.13219   2.46775
   D24       -1.66010  -0.00018  -0.13396   0.00000  -0.13398  -1.79408
   D25       -0.90150  -0.00007  -0.01172   0.00000  -0.01172  -0.91322
   D26       -2.97695  -0.00012  -0.01252   0.00000  -0.01252  -2.98947
   D27        1.21825  -0.00009  -0.01154   0.00000  -0.01154   1.20671
   D28        3.13878   0.00013  -0.00720   0.00000  -0.00720   3.13159
   D29        1.06333   0.00008  -0.00800   0.00000  -0.00800   1.05533
   D30       -1.02465   0.00011  -0.00702   0.00000  -0.00702  -1.03167
   D31        1.07757  -0.00002  -0.01097   0.00000  -0.01097   1.06661
   D32       -0.99789  -0.00007  -0.01177   0.00000  -0.01177  -1.00965
   D33       -3.08586  -0.00004  -0.01079   0.00000  -0.01079  -3.09665
   D34        0.93945  -0.00012  -0.02591   0.00000  -0.02591   0.91354
   D35       -1.18558  -0.00001  -0.02128   0.00000  -0.02128  -1.20686
   D36        3.01749   0.00010  -0.01678   0.00000  -0.01678   3.00071
   D37       -3.09964  -0.00029  -0.02913   0.00000  -0.02913  -3.12877
   D38        1.05851  -0.00018  -0.02450   0.00000  -0.02450   1.03402
   D39       -1.02160  -0.00007  -0.02000   0.00000  -0.02000  -1.04160
   D40       -1.05001  -0.00011  -0.02613   0.00000  -0.02613  -1.07614
   D41        3.10815  -0.00001  -0.02149   0.00000  -0.02149   3.08665
   D42        1.02803   0.00010  -0.01700   0.00000  -0.01700   1.01104
   D43        0.02918  -0.00017  -0.04846   0.00000  -0.04838  -0.01920
   D44        3.12411  -0.00020  -0.03522   0.00000  -0.03517   3.08894
   D45        3.09876  -0.00015   0.01310   0.00000   0.01312   3.11188
   D46        0.00111  -0.00013   0.00047   0.00000   0.00045   0.00157
   D47        0.11398   0.00007  -0.01906   0.00000  -0.01905   0.09493
   D48       -1.66848   0.00003  -0.03420   0.00000  -0.03413  -1.70261
   D49       -2.67429   0.00006  -0.04549   0.00000  -0.04557  -2.71986
   D50        1.82061  -0.00036  -0.04452   0.00000  -0.04447   1.77614
   D51       -0.22727   0.00012   0.07881   0.00000   0.07875  -0.14852
   D52        2.68530  -0.00028   0.04371   0.00000   0.04368   2.72898
   D53        1.01595  -0.00004   0.02800   0.00000   0.02799   1.04395
   D54       -1.92904   0.00020   0.05262   0.00000   0.05258  -1.87645
   D55       -2.41114   0.00013   0.07384   0.00000   0.07372  -2.33742
   D56        0.50142  -0.00027   0.03874   0.00000   0.03866   0.54008
   D57       -1.16792  -0.00003   0.02303   0.00000   0.02297  -1.14496
   D58        2.17027   0.00021   0.04765   0.00000   0.04756   2.21783
   D59        1.85869   0.00000   0.07838   0.00000   0.07842   1.93711
   D60       -1.51193  -0.00040   0.04329   0.00000   0.04336  -1.46857
   D61        3.10192  -0.00016   0.02757   0.00000   0.02767   3.12958
   D62        0.15692   0.00008   0.05220   0.00000   0.05226   0.20918
   D63       -0.92085   0.00010   0.07158   0.00000   0.07164  -0.84921
   D64       -2.98752  -0.00006   0.06682   0.00000   0.06680  -2.92072
   D65        1.29610  -0.00006   0.06503   0.00000   0.06511   1.36121
   D66       -2.66019   0.00017   0.06425   0.00000   0.06421  -2.59598
   D67        1.55632   0.00000   0.05949   0.00000   0.05938   1.61570
   D68       -0.44324   0.00000   0.05770   0.00000   0.05769  -0.38555
   D69        0.10444   0.00014   0.08583   0.00000   0.08591   0.19036
   D70       -1.96223  -0.00003   0.08107   0.00000   0.08108  -1.88115
   D71        2.32140  -0.00003   0.07928   0.00000   0.07939   2.40078
   D72        1.87684   0.00048   0.08282   0.00000   0.08287   1.95971
   D73       -0.18984   0.00032   0.07806   0.00000   0.07804  -0.11180
   D74       -2.18940   0.00031   0.07626   0.00000   0.07635  -2.11305
   D75        2.89127  -0.00053  -0.09170   0.00000  -0.09155   2.79972
   D76        1.68476  -0.00036  -0.04527   0.00000  -0.04538   1.63938
   D77       -0.05480  -0.00019  -0.05957   0.00000  -0.05957  -0.11436
   D78       -1.65531  -0.00063  -0.07084   0.00000  -0.07091  -1.72622
   D79       -1.08477   0.00003   0.00736   0.00000   0.00736  -1.07740
   D80        3.13207   0.00018   0.00849   0.00000   0.00849   3.14055
   D81        0.89671  -0.00019   0.00774   0.00000   0.00774   0.90445
   D82        3.07737   0.00004   0.00774   0.00000   0.00775   3.08511
   D83        1.01101   0.00018   0.00887   0.00000   0.00887   1.01988
   D84       -1.22434  -0.00018   0.00812   0.00000   0.00812  -1.21622
   D85        0.99164   0.00003   0.00673   0.00000   0.00673   0.99837
   D86       -1.07471   0.00017   0.00785   0.00000   0.00785  -1.06686
   D87        2.97312  -0.00019   0.00710   0.00000   0.00710   2.98022
   D88       -3.09477   0.00020   0.00683   0.00000   0.00683  -3.08794
   D89        1.06889   0.00023   0.00520   0.00000   0.00520   1.07409
   D90       -1.01908   0.00005   0.00780   0.00000   0.00780  -1.01128
   D91       -1.04155   0.00019   0.00524   0.00000   0.00524  -1.03631
   D92        3.12211   0.00022   0.00362   0.00000   0.00362   3.12573
   D93        1.03414   0.00005   0.00622   0.00000   0.00622   1.04036
   D94        1.20309  -0.00021   0.00172   0.00000   0.00172   1.20481
   D95       -0.91644  -0.00018   0.00009   0.00000   0.00009  -0.91634
   D96       -3.00440  -0.00036   0.00270   0.00000   0.00270  -3.00171
   D97       -0.79596   0.00016   0.03051   0.00000   0.03067  -0.76529
   D98       -2.95119  -0.00003   0.02389   0.00000   0.02374  -2.92745
   D99        1.28486   0.00008   0.02608   0.00000   0.02608   1.31094
   D100      -2.81397   0.00024   0.03227   0.00000   0.03242  -2.78154
   D101       1.31399   0.00006   0.02565   0.00000   0.02549   1.33948
   D102      -0.73315   0.00016   0.02784   0.00000   0.02784  -0.70532
   D103       1.23973   0.00049   0.03347   0.00000   0.03362   1.27335
   D104      -0.91550   0.00031   0.02685   0.00000   0.02669  -0.88880
   D105      -2.96264   0.00041   0.02904   0.00000   0.02903  -2.93361
   D106      -3.10900   0.00014   0.01015   0.00000   0.01014  -3.09886
   D107      -0.00316  -0.00012   0.00545   0.00000   0.00546   0.00229
   D108      -2.36054  -0.00006  -0.10430   0.00000  -0.10434  -2.46488
   D109      -0.37883   0.00021  -0.10084   0.00000  -0.10075  -0.47959
   D110       1.65813   0.00021  -0.09881   0.00000  -0.09885   1.55927
   D111      -0.12824  -0.00006  -0.09443   0.00000  -0.09454  -0.22278
   D112       1.85347   0.00021  -0.09097   0.00000  -0.09095   1.76252
   D113      -2.39276   0.00021  -0.08894   0.00000  -0.08905  -2.48181
   D114       1.83581  -0.00002  -0.10353   0.00000  -0.10354   1.73226
   D115      -2.46567   0.00025  -0.10007   0.00000  -0.09995  -2.56563
   D116      -0.42871   0.00025  -0.09804   0.00000  -0.09806  -0.52677
   D117      -0.88581   0.00059   0.06084   0.00000   0.06082  -0.82499
   D118       2.29169   0.00086   0.06546   0.00000   0.06544   2.35713
   D119      -3.08401  -0.00037   0.04725   0.00000   0.04726  -3.03675
   D120       0.09348  -0.00010   0.05187   0.00000   0.05188   0.14537
   D121       1.19784   0.00011   0.05936   0.00000   0.05929   1.25713
   D122      -1.90785   0.00038   0.06398   0.00000   0.06392  -1.84394
   D123      -3.11205   0.00050   0.02488   0.00000   0.02480  -3.08724
   D124      -0.00875   0.00021   0.02001   0.00000   0.01992   0.01117
         Item               Value     Threshold  Converged?
 Maximum Force            0.001171     0.000450     NO 
 RMS     Force            0.000258     0.000300     YES
 Maximum Displacement     0.431749     0.001800     NO 
 RMS     Displacement     0.111208     0.001200     NO 
 Predicted change in Energy=-1.993999D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 14:05:49 2021, MaxMem=  4294967296 cpu:        33.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.906973   -0.970916    0.266015
      2          6           0       -4.189299   -0.818256   -0.579818
      3          6           0       -5.464503   -0.989848    0.238057
      4          1           0       -5.447885   -1.916226    0.804771
      5          1           0       -6.316940   -1.025450   -0.432581
      6          1           0       -5.615921   -0.169338    0.929051
      7          6           0       -4.208244    0.473736   -1.391035
      8          1           0       -3.311909    0.606672   -1.990571
      9          1           0       -4.312448    1.342192   -0.746295
     10          1           0       -5.053931    0.465861   -2.070094
     11          6           0       -2.548933    0.220501    1.121048
     12          8           0       -1.425492    0.685657    1.153175
     13          7           0       -1.722825   -1.294490   -0.552543
     14          1           0       -1.592370   -2.293342   -0.571452
     15          1           0       -1.872103   -1.011741   -1.510335
     16         29           0       -0.047571   -0.250632    0.018314
     17          1           0        3.812383   -2.163935   -1.386685
     18          1           0        5.023475   -2.735844    0.691245
     19          1           0        5.482500   -1.049460    0.893423
     20          6           0        5.202993   -1.802123    0.166373
     21          6           0        3.985075   -1.383103   -0.649697
     22          1           0        4.458924    0.734093   -0.698136
     23          6           0        4.227178   -0.070811   -1.390054
     24          1           0        3.376365    0.238450   -1.991048
     25          8           0        3.536649    0.110909    1.832675
     26          6           0        2.682147   -1.364417    0.175367
     27          1           0        6.045214   -1.952501   -0.501278
     28          7           0        1.473932   -1.441901   -0.665886
     29          6           0        2.508199   -0.181422    1.099102
     30          8           0        1.459411    0.429950    1.182374
     31          1           0        3.336948    0.847089    2.418002
     32          1           0        5.071577   -0.179670   -2.062108
     33         17           0        0.054061    1.288037   -1.892370
     34          1           0       -4.140361   -1.654844   -1.273456
     35          1           0       -3.055926   -1.785362    0.969297
     36          8           0       -3.511918    0.694110    1.848531
     37          1           0       -3.202457    1.431298    2.382611
     38          1           0        2.678560   -2.229449    0.833557
     39          1           0        1.654458   -1.054276   -1.581261
     40          1           0        1.224709   -2.407406   -0.812014
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.543729   0.000000
     3  C    2.557753   1.524634   0.000000
     4  H    2.764073   2.169484   1.086102   0.000000
     5  H    3.481219   2.142770   1.085205   1.754929   0.000000
     6  H    2.901817   2.175553   1.083345   1.759347   1.754536
     7  C    2.554632   1.525672   2.524718   3.474218   2.759129
     8  H    2.782974   2.188711   3.485587   4.329127   3.757841
     9  H    2.889740   2.170349   2.781112   3.783161   3.118033
    10  H    3.482982   2.148829   2.759568   3.754249   2.549638
    11  C    1.509552   2.581233   3.277982   3.615184   4.261928
    12  O    2.392922   3.592165   4.467479   4.803210   5.419296
    13  N    1.475447   2.512178   3.836406   4.013095   4.603549
    14  H    2.044100   2.986635   4.165071   4.111107   4.893710
    15  H    2.056221   2.504535   3.995333   4.354770   4.573654
    16  Cu   2.959112   4.223017   5.471552   5.705796   6.333138
    17  H    7.021714   8.154067   9.490990   9.519265  10.237658
    18  H    8.135588   9.495680  10.641971  10.504000  11.523603
    19  H    8.413268   9.786092  10.966765  10.965056  11.873738
    20  C    8.153060   9.473118  10.698617  10.670603  11.561610
    21  C    6.964822   8.194164   9.499330   9.559311  10.310507
    22  H    7.621882   8.787238  10.115475  10.364737  10.921802
    23  C    7.378947   8.488359   9.870362  10.091067  10.630452
    24  H    6.785074   7.768363   9.199922   9.504031   9.898809
    25  O    6.719006   8.147009   9.207346   9.267562  10.174277
    26  C    5.603688   6.934361   8.155497   8.173007   9.025966
    27  H    9.038468  10.297473  11.573543  11.567126  12.397056
    28  N    4.503620   5.698116   7.011658   7.092204   7.805482
    29  C    5.535469   6.934033   8.059710   8.148340   8.996750
    30  O    4.676264   6.047418   7.130789   7.304646   8.074522
    31  H    6.850017   8.270713   9.251597   9.349423  10.238641
    32  H    8.348862   9.400468  10.814626  11.040548  11.535555
    33  Cl   4.304558   4.915828   6.338929   6.914714   6.933459
    34  H    2.087816   1.087845   2.116658   2.469203   2.416755
    35  H    1.086330   2.149322   2.639848   2.401179   3.630005
    36  O    2.375421   2.939894   3.040054   3.413394   4.003561
    37  H    3.215264   3.848420   3.946886   4.328676   4.864249
    38  H    5.753624   7.152383   8.258372   8.132529   9.163609
    39  H    4.921994   5.933640   7.348039   7.541841   8.053786
    40  H    4.505157   5.647193   6.917924   6.883222   7.676603
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788888   0.000000
     8  H    3.799323   1.086523   0.000000
     9  H    2.605867   1.086630   1.757923   0.000000
    10  H    3.116758   1.084605   1.749511   1.752198   0.000000
    11  C    3.097620   3.021258   3.226985   2.802703   4.064308
    12  O    4.282633   3.776457   3.667145   3.517604   4.858327
    13  N    4.314775   3.163384   2.864879   3.700781   4.061781
    14  H    4.790811   3.895027   3.657977   4.543842   4.673492
    15  H    4.547133   2.770998   2.218767   3.475635   3.552557
    16  Cu   5.642922   4.452210   3.927658   4.616372   5.471604
    17  H    9.911305   8.443210   7.667886   8.872199   9.273316
    18  H   10.947157   9.993094   9.372469  10.288651  10.928403
    19  H   11.133321  10.072210   9.402225  10.215170  11.049661
    20  C   10.967979   9.806959   9.108143  10.062967  10.740113
    21  C    9.805345   8.433736   7.681349   8.734154   9.334871
    22  H   10.245312   8.698719   7.878609   8.792558   9.615021
    23  C   10.113087   8.452980   7.593249   8.679643   9.321451
    24  H    9.463322   7.611942   6.698402   7.866734   8.433732
    25  O    9.201338   8.396864   7.859119   8.353172   9.442228
    26  C    8.417492   7.301363   6.671221   7.556424   8.260684
    27  H   11.883080  10.574105   9.814434  10.871808  11.467374
    28  N    7.377618   6.040086   5.371752   6.421825   6.944375
    29  C    8.125908   7.193096   6.636327   7.228286   8.224876
    30  O    7.105184   6.224682   5.732740   6.153561   7.280348
    31  H    9.132577   8.460383   7.981267   8.292838   9.523402
    32  H   11.098187   9.326970   8.420588   9.597258  10.146068
    33  Cl   6.498696   4.368257   3.435645   4.514734   5.176789
    34  H    3.038921   2.132905   2.512975   3.047907   2.442669
    35  H    3.027660   3.464466   3.814207   3.782022   4.277607
    36  O    2.453123   3.320877   3.845303   2.791770   4.217289
    37  H    3.240320   4.021062   4.451596   3.321155   4.917988
    38  H    8.547022   7.725548   7.204513   8.007917   8.688342
    39  H    7.742298   6.061541   5.252721   6.484149   6.895814
    40  H    7.405030   6.176829   5.572662   6.687593   7.018528
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216356   0.000000
    13  N    2.403863   2.630373   0.000000
    14  H    3.177889   3.446248   1.007513   0.000000
    15  H    2.983403   3.189813   1.009751   1.613150   0.000000
    16  Cu   2.773950   2.015741   2.054749   2.628097   2.498995
    17  H    7.241588   6.481234   5.664826   5.467423   5.801399
    18  H    8.140397   7.314999   7.009783   6.749786   7.441000
    19  H    8.134404   7.127304   7.353065   7.331227   7.737550
    20  C    8.068133   7.148401   6.981510   6.852930   7.313894
    21  C    6.957035   6.066658   5.709414   5.651774   5.931707
    22  H    7.258324   6.168959   6.507716   6.767538   6.617365
    23  C    7.232300   6.244432   6.131993   6.283063   6.172604
    24  H    6.692878   5.757079   5.515517   5.754437   5.416685
    25  O    6.128029   5.041319   5.943608   6.153624   6.456831
    26  C    5.547114   4.693783   4.465256   4.437582   4.869000
    27  H    9.011839   8.093735   7.796027   7.645508   8.036613
    28  N    4.705333   4.030154   3.202160   3.183721   3.477655
    29  C    5.073126   4.028483   4.676367   4.905672   5.165815
    30  O    4.014281   2.896360   4.013758   4.450348   4.519751
    31  H    6.059563   4.930181   6.245942   6.564855   6.783900
    32  H    8.268300   7.300599   7.048795   7.148277   7.015091
    33  Cl   4.122608   3.439081   3.409091   4.157143   3.024077
    34  H    3.432668   4.328625   2.548343   2.718961   2.369533
    35  H    2.074502   2.966153   2.081853   2.184937   2.854558
    36  O    1.296487   2.199265   3.594515   4.297192   4.108637
    37  H    1.866726   2.285848   4.270171   5.019145   4.784695
    38  H    5.780276   5.044129   4.708249   4.496551   5.261671
    39  H    5.157133   4.471084   3.538644   3.618963   3.527531
    40  H    4.988285   4.522451   3.161307   2.829631   3.467820
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.531446   0.000000
    18  H    5.687233   2.472168   0.000000
    19  H    5.655584   3.038131   1.759395   0.000000
    20  C    5.476995   2.115820   1.086072   1.083156   0.000000
    21  C    4.241575   1.087508   2.169402   2.175964   1.524754
    22  H    4.668135   3.048061   3.780153   2.600352   2.780900
    23  C    4.504366   2.133830   3.473945   2.783498   2.524307
    24  H    4.000009   2.515316   4.330599   3.796669   3.486399
    25  O    4.033516   3.951610   3.408447   2.452547   3.035285
    26  C    2.952379   2.087264   2.762021   2.908055   2.558581
    27  H    6.347312   2.411262   1.754904   1.754230   1.085222
    28  N    2.049933   2.551321   4.014392   4.319036   3.837749
    29  C    2.775761   3.436625   3.608050   3.105199   3.280026
    30  O    2.022183   4.343361   4.792286   4.296207   4.475357
    31  H    4.291673   4.875238   4.320123   3.244169   3.945920
    32  H    5.526199   2.445214   3.757298   3.108144   2.759665
    33  Cl   2.455309   5.128042   6.896503   6.533949   6.348151
    34  H    4.515685   7.969826   9.434219   9.882374   9.454791
    35  H    3.508556   7.271014   8.139867   8.570416   8.297874
    36  O    4.030376   8.501790   9.271290   9.211505   9.220115
    37  H    4.286268   8.737350   9.375060   9.154252   9.274606
    38  H    3.465852   2.493857   2.403188   3.042703   2.645847
    39  H    2.470099   2.434306   4.397980   4.558289   4.025619
    40  H    2.638146   2.661876   4.098571   4.783442   4.141299
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170115   0.000000
    23  C    1.526058   1.086429   0.000000
    24  H    2.190704   1.757617   1.086609   0.000000
    25  O    2.931778   2.764770   3.300884   3.829206   0.000000
    26  C    1.542304   2.885081   2.551682   2.782889   2.377695
    27  H    2.142526   3.126157   2.763320   3.760644   3.999737
    28  N    2.511883   3.694072   3.159852   2.863369   3.592886
    29  C    2.585245   2.805987   3.027048   3.237133   1.296649
    30  O    3.608687   3.553295   3.811651   3.712411   2.199908
    31  H    3.847674   3.313897   4.017006   4.451035   0.961483
    32  H    2.150266   1.752349   1.084674   1.747461   4.196400
    33  Cl   4.912443   4.597376   4.417430   3.485552   5.233547
    34  H    8.153872   8.943474   8.516951   7.784643   8.467728
    35  H    7.235927   8.099442   7.845369   7.364361   6.913994
    36  O    8.170732   8.367881   8.424200   7.899268   7.072671
    37  H    8.293151   8.286970   8.466924   7.989535   6.889225
    38  H    2.150192   3.781317   3.464445   3.815213   2.685485
    39  H    2.531347   3.441396   2.760915   2.191809   4.068816
    40  H    2.948756   4.510225   3.848197   3.608365   4.322193
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.480505   0.000000
    28  N    1.474277   4.602654   0.000000
    29  C    1.510967   4.267132   2.402852   0.000000
    30  O    2.393512   5.435103   2.630609   1.216826   0.000000
    31  H    3.216976   4.867710   4.268568   1.866590   2.286028
    32  H    3.481278   2.554817   4.060260   4.069909   4.893470
    33  Cl   4.268241   6.951988   3.312530   4.138962   3.487890
    34  H    6.980691  10.219139   5.651086   7.211335   6.460256
    35  H    5.808011   9.220698   4.828188   5.792146   5.034012
    36  O    6.738208  10.191414   5.978590   6.129438   5.022714
    37  H    6.878700  10.260913   6.278314   6.071232   4.916938
    38  H    1.086972   3.632196   2.078386   2.072185   2.946252
    39  H    2.058658   4.609980   1.010324   2.945351   3.143032
    40  H    2.046184   4.851883   1.007802   3.202298   3.476098
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.912693   0.000000
    33  Cl   5.436091   5.230530   0.000000
    34  H    8.706129   9.362581   5.161083   0.000000
    35  H    7.063808   8.821790   5.225604   2.494589   0.000000
    36  O    6.874203   9.472749   5.202239   3.957187   2.669974
    37  H    6.565545   9.529449   5.375955   4.875526   3.516508
    38  H    3.522645   4.279369   5.166370   7.160122   5.753257
    39  H    4.737095   3.559895   2.853855   5.833982   5.406251
    40  H    5.048395   4.617785   4.024162   5.437210   4.678017
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961485   0.000000
    38  H    6.920938   7.098380   0.000000
    39  H    6.442962   6.743885   2.874224   0.000000
    40  H    6.255680   6.673910   2.203011   1.614740   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.00D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.806559    0.329441    0.880652
      2          6           0       -4.090809   -0.527123    0.870794
      3          6           0       -5.355737    0.296054    1.087229
      4          1           0       -5.275846    0.915643    1.975679
      5          1           0       -6.198779   -0.373574    1.223423
      6          1           0       -5.570928    0.937847    0.241397
      7          6           0       -4.197869   -1.412038   -0.367406
      8          1           0       -3.309483   -2.015976   -0.530386
      9          1           0       -4.369133   -0.819083   -1.261742
     10          1           0       -5.036131   -2.091666   -0.258825
     11          6           0       -2.541648    1.114768   -0.381027
     12          8           0       -1.455131    1.122720   -0.927780
     13          7           0       -1.596541   -0.465900    1.163906
     14          1           0       -1.393888   -0.426443    2.150039
     15          1           0       -1.759424   -1.438875    0.948532
     16         29           0       -0.005287    0.047686   -0.030302
     17          1           0        3.992668   -1.233917    1.674940
     18          1           0        5.227907    0.876823    2.036295
     19          1           0        5.562081    0.981918    0.312128
     20          6           0        5.342817    0.299083    1.123846
     21          6           0        4.103290   -0.543069    0.842374
     22          1           0        4.422714   -0.713145   -1.297354
     23          6           0        4.254633   -1.357752   -0.439124
     24          1           0        3.387735   -1.977875   -0.650441
     25          8           0        3.530896    1.847202   -0.755841
     26          6           0        2.796867    0.276164    0.870958
     27          1           0        6.198234   -0.356543    1.250825
     28          7           0        1.603186   -0.562274    1.084591
     29          6           0        2.531347    1.129199   -0.347587
     30          8           0        1.440454    1.174135   -0.884802
     31          1           0        3.274380    2.388279   -1.508095
     32          1           0        5.109243   -2.020178   -0.353390
     33         17           0       -0.002513   -1.948850   -1.459420
     34          1           0       -3.976642   -1.170885    1.740244
     35          1           0       -2.900841    1.078442    1.661819
     36          8           0       -3.541350    1.811045   -0.824505
     37          1           0       -3.289780    2.302212   -1.611855
     38          1           0        2.851539    0.983462    1.694517
     39          1           0        1.761341   -1.498145    0.738345
     40          1           0        1.425614   -0.652732    2.072493
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7320349      0.1651678      0.1574666
 Leave Link  202 at Fri Jul 30 14:05:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2154.4314671404 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2770
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.71D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     206
 GePol: Fraction of low-weight points (<1% of avg)   =       7.44%
 GePol: Cavity surface area                          =    368.189 Ang**2
 GePol: Cavity volume                                =    401.681 Ang**3
 Leave Link  301 at Fri Jul 30 14:05:49 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.10D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 14:05:50 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 14:05:51 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.004482    0.000812   -0.000369 Ang=  -0.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000997   -0.001743    0.000583 Ang=   0.24 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.36D-01
 Max alpha theta=  5.568 degrees.
 Max  beta theta=  5.749 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Fri Jul 30 14:05:54 2021, MaxMem=  4294967296 cpu:        57.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    23018700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.10D-15 for   2763.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.07D-15 for   2525    768.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2763.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.17D-09 for   2507   2466.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    246.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.12D-15 for   2465    305.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   1269.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.25D-16 for   2761   2584.
 E= -2905.10106461569    
 DIIS: error= 9.89D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10106461569     IErMin= 1 ErrMin= 9.89D-04
 ErrMax= 9.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-04 BMatP= 7.60D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.89D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   144.902 Goal=   None    Shift=    0.000
 Gap=   324.320 Goal=   None    Shift=    0.000
 RMSDP=6.52D-04 MaxDP=1.09D-01              OVMax= 3.55D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.12D-04    CP:  1.02D+00
 E= -2905.10127611187     Delta-E=       -0.000211496184 Rises=F Damp=F
 DIIS: error= 5.62D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10127611187     IErMin= 2 ErrMin= 5.62D-05
 ErrMax= 5.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 7.60D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02 0.999D+00
 Coeff:      0.133D-02 0.999D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.49D-05 MaxDP=1.05D-02 DE=-2.11D-04 OVMax= 5.86D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  1.02D+00  1.07D+00
 E= -2905.10127849557     Delta-E=       -0.000002383698 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10127849557     IErMin= 3 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-01 0.515D+00 0.506D+00
 Coeff:     -0.209D-01 0.515D+00 0.506D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.18D-03 DE=-2.38D-06 OVMax= 2.77D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.41D-06    CP:  1.02D+00  1.07D+00  8.60D-01
 E= -2905.10128156842     Delta-E=       -0.000003072847 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10128156842     IErMin= 4 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-07 BMatP= 1.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.754D-02 0.125D+00 0.181D+00 0.702D+00
 Coeff:     -0.754D-02 0.125D+00 0.181D+00 0.702D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.88D-06 MaxDP=4.51D-04 DE=-3.07D-06 OVMax= 6.06D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.02D+00  1.07D+00  9.01D-01  1.18D+00
 E= -2905.10128163227     Delta-E=       -0.000000063848 Rises=F Damp=F
 DIIS: error= 8.90D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10128163227     IErMin= 5 ErrMin= 8.90D-06
 ErrMax= 8.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 5.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-03-0.283D-01 0.681D-02 0.384D+00 0.638D+00
 Coeff:     -0.145D-03-0.283D-01 0.681D-02 0.384D+00 0.638D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.17D-04 DE=-6.38D-08 OVMax= 3.46D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.43D-07    CP:  1.02D+00  1.07D+00  9.26D-01  1.24D+00  9.56D-01
 E= -2905.10128165233     Delta-E=       -0.000000020061 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10128165233     IErMin= 6 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-03-0.243D-01-0.113D-01 0.126D+00 0.321D+00 0.588D+00
 Coeff:      0.545D-03-0.243D-01-0.113D-01 0.126D+00 0.321D+00 0.588D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=5.27D-05 DE=-2.01D-08 OVMax= 1.04D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.01D-07    CP:  1.02D+00  1.07D+00  9.36D-01  1.24D+00  9.42D-01
                    CP:  1.08D+00
 E= -2905.10128165467     Delta-E=       -0.000000002343 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10128165467     IErMin= 7 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03-0.630D-02-0.486D-02 0.690D-02 0.491D-01 0.229D+00
 Coeff-Com:  0.726D+00
 Coeff:      0.225D-03-0.630D-02-0.486D-02 0.690D-02 0.491D-01 0.229D+00
 Coeff:      0.726D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=4.80D-05 DE=-2.34D-09 OVMax= 1.22D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.38D-07    CP:  1.02D+00  1.07D+00  9.38D-01  1.25D+00  9.58D-01
                    CP:  1.16D+00  1.32D+00
 E= -2905.10128165517     Delta-E=       -0.000000000500 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10128165517     IErMin= 7 ErrMin= 1.36D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-10 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-05 0.170D-02-0.174D-03-0.219D-01-0.406D-01-0.131D-02
 Coeff-Com:  0.349D+00 0.714D+00
 Coeff:      0.751D-05 0.170D-02-0.174D-03-0.219D-01-0.406D-01-0.131D-02
 Coeff:      0.349D+00 0.714D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=2.07D-05 DE=-5.00D-10 OVMax= 1.21D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  1.02D+00  1.07D+00  9.39D-01  1.25D+00  9.57D-01
                    CP:  1.22D+00  1.49D+00  1.25D+00
 E= -2905.10128165577     Delta-E=       -0.000000000594 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10128165577     IErMin= 9 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 5.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-04 0.195D-02 0.159D-02-0.256D-02-0.144D-01-0.707D-01
 Coeff-Com: -0.192D+00 0.797D-02 0.127D+01
 Coeff:     -0.681D-04 0.195D-02 0.159D-02-0.256D-02-0.144D-01-0.707D-01
 Coeff:     -0.192D+00 0.797D-02 0.127D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.60D-08 MaxDP=8.77D-06 DE=-5.94D-10 OVMax= 1.90D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.65D-08    CP:  1.02D+00  1.07D+00  9.39D-01  1.25D+00  9.56D-01
                    CP:  1.25D+00  1.56D+00  1.38D+00  1.84D+00
 E= -2905.10128165646     Delta-E=       -0.000000000693 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10128165646     IErMin=10 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 2.85D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-04-0.358D-02-0.850D-03 0.307D-01 0.666D-01 0.418D-01
 Coeff-Com: -0.374D+00-0.102D+01-0.775D+00 0.304D+01
 Coeff:      0.296D-04-0.358D-02-0.850D-03 0.307D-01 0.666D-01 0.418D-01
 Coeff:     -0.374D+00-0.102D+01-0.775D+00 0.304D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-07 MaxDP=1.36D-05 DE=-6.93D-10 OVMax= 5.88D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.29D-08    CP:  1.02D+00  1.07D+00  9.39D-01  1.25D+00  9.53D-01
                    CP:  1.24D+00  1.68D+00  1.69D+00  3.00D+00  3.00D+00
 E= -2905.10128165777     Delta-E=       -0.000000001315 Rises=F Damp=F
 DIIS: error= 4.38D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10128165777     IErMin=11 ErrMin= 4.38D-07
 ErrMax= 4.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.512D-04-0.270D-02-0.137D-02 0.157D-01 0.360D-01 0.655D-01
 Coeff-Com: -0.706D-01-0.421D+00-0.108D+01 0.135D+01 0.110D+01
 Coeff:      0.512D-04-0.270D-02-0.137D-02 0.157D-01 0.360D-01 0.655D-01
 Coeff:     -0.706D-01-0.421D+00-0.108D+01 0.135D+01 0.110D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.77D-08 MaxDP=8.64D-06 DE=-1.32D-09 OVMax= 3.69D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.04D-08    CP:  1.02D+00  1.07D+00  9.39D-01  1.25D+00  9.51D-01
                    CP:  1.26D+00  1.66D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00
 E= -2905.10128165805     Delta-E=       -0.000000000280 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10128165805     IErMin=12 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-12 BMatP= 6.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.679D-05 0.102D-03-0.168D-03-0.287D-02-0.561D-02 0.741D-02
 Coeff-Com:  0.614D-01 0.118D+00-0.107D+00-0.316D+00 0.275D+00 0.970D+00
 Coeff:      0.679D-05 0.102D-03-0.168D-03-0.287D-02-0.561D-02 0.741D-02
 Coeff:      0.614D-01 0.118D+00-0.107D+00-0.316D+00 0.275D+00 0.970D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=3.12D-06 DE=-2.80D-10 OVMax= 9.21D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.02D+00  1.07D+00  9.39D-01  1.25D+00  9.56D-01
                    CP:  1.26D+00  1.62D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.19D+00
 E= -2905.10128165801     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 7.39D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2905.10128165805     IErMin=13 ErrMin= 7.39D-08
 ErrMax= 7.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 8.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-05 0.371D-03 0.139D-03-0.284D-02-0.571D-02-0.682D-02
 Coeff-Com:  0.276D-01 0.808D-01 0.112D+00-0.257D+00-0.739D-01 0.262D+00
 Coeff-Com:  0.862D+00
 Coeff:     -0.462D-05 0.371D-03 0.139D-03-0.284D-02-0.571D-02-0.682D-02
 Coeff:      0.276D-01 0.808D-01 0.112D+00-0.257D+00-0.739D-01 0.262D+00
 Coeff:      0.862D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.93D-09 MaxDP=1.26D-06 DE= 4.18D-11 OVMax= 1.22D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.59D-09    CP:  1.02D+00  1.07D+00  9.39D-01  1.25D+00  9.56D-01
                    CP:  1.26D+00  1.62D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00  1.22D+00  1.17D+00
 E= -2905.10128165805     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 6.28D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2905.10128165805     IErMin=14 ErrMin= 6.28D-08
 ErrMax= 6.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-13 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-05 0.678D-04 0.580D-04-0.149D-03-0.422D-03-0.248D-02
 Coeff-Com: -0.404D-02-0.173D-02 0.420D-01-0.573D-02-0.604D-01-0.950D-01
 Coeff-Com:  0.204D+00 0.924D+00
 Coeff:     -0.218D-05 0.678D-04 0.580D-04-0.149D-03-0.422D-03-0.248D-02
 Coeff:     -0.404D-02-0.173D-02 0.420D-01-0.573D-02-0.604D-01-0.950D-01
 Coeff:      0.204D+00 0.924D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.46D-09 MaxDP=8.53D-07 DE=-3.82D-11 OVMax= 6.13D-07

 Error on total polarization charges =  0.01642
 SCF Done:  E(UBHandHLYP) =  -2905.10128166     A.U. after   14 cycles
            NFock= 14  Conv=0.35D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900696311767D+03 PE=-1.118334175620D+04 EE= 3.223112695631D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 14:13:02 2021, MaxMem=  4294967296 cpu:      6590.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.91016606D+02


 **** Warning!!: The largest beta MO coefficient is  0.92417981D+02

 Leave Link  801 at Fri Jul 30 14:13:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 14:13:04 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 14:13:04 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 14:28:08 2021, MaxMem=  4294967296 cpu:     13868.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.62D+02 2.10D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.31D+01 6.34D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.33D-01 8.38D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.30D-03 3.97D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.90D-05 6.54D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-07 6.83D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.89D-09 5.94D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.84D-11 4.73D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.49D-13 3.29D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.00D-15 3.33D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 1.22D-15 2.24D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 2.87D-15 4.11D-09.
      2 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.80D-16 1.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.56D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      217.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 15:48:04 2021, MaxMem=  4294967296 cpu:     75616.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Fri Jul 30 15:48:23 2021, MaxMem=  4294967296 cpu:       305.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 15:48:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 15:58:01 2021, MaxMem=  4294967296 cpu:      9253.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.13631884D-02 2.98596611D+00 4.22524703D+00
 Polarizability= 2.47803510D+02-2.14221015D-01 2.02910469D+02
                 2.31229512D-01-1.52291092D+00 2.00314276D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000175046   -0.000205024    0.000109278
      2        6          -0.000042446   -0.000091846   -0.000019398
      3        6           0.000035449   -0.000006494   -0.000031417
      4        1           0.000025093    0.000043090   -0.000020728
      5        1          -0.000002917    0.000029988   -0.000007500
      6        1          -0.000000419    0.000029722   -0.000017991
      7        6           0.000084770   -0.000044899    0.000091554
      8        1           0.000030095    0.000018480    0.000097100
      9        1          -0.000003593    0.000004122    0.000004182
     10        1           0.000040055    0.000040529   -0.000020828
     11        6          -0.000580089    0.000232391   -0.000108827
     12        8           0.000534129    0.000121016    0.000225037
     13        7           0.000079767   -0.000424262   -0.000138735
     14        1           0.000070731   -0.000079526   -0.000101854
     15        1           0.000037127    0.000105381   -0.000007007
     16       29          -0.000068848    0.000155848   -0.000627901
     17        1          -0.000107645   -0.000030088   -0.000206744
     18        1           0.000023651    0.000006277    0.000016039
     19        1          -0.000048333    0.000078621    0.000091021
     20        6          -0.000082186   -0.000087153   -0.000093709
     21        6           0.000112419    0.000518729   -0.000249080
     22        1           0.000108165    0.000020382   -0.000004572
     23        6           0.000102518   -0.000116627   -0.000237818
     24        1          -0.000093945   -0.000185959    0.000125797
     25        8          -0.000166686   -0.000117154   -0.000132466
     26        6           0.000139192   -0.000157972    0.000543321
     27        1           0.000012422    0.000011983    0.000012342
     28        7          -0.000870075   -0.000205606   -0.000058883
     29        6          -0.000465145   -0.000058531    0.000385185
     30        8           0.000757933   -0.000019735   -0.000007798
     31        1          -0.000003602    0.000031221   -0.000043683
     32        1           0.000060228   -0.000039825    0.000109525
     33       17          -0.000173759    0.000147629   -0.000007872
     34        1          -0.000053214    0.000022761    0.000024103
     35        1           0.000047503    0.000085498   -0.000022929
     36        8           0.000059739   -0.000022507    0.000003054
     37        1           0.000018621   -0.000034487    0.000041265
     38        1           0.000067960    0.000109564   -0.000067568
     39        1           0.000354074   -0.000008791    0.000072253
     40        1           0.000136307    0.000123252    0.000284252
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000870075 RMS     0.000196792
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 15:58:02 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000434287 RMS     0.000112298
 Search for a local minimum.
 Step number  16 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11230D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00051   0.00083   0.00178   0.00200   0.00208
     Eigenvalues ---    0.00222   0.00261   0.00285   0.00306   0.00320
     Eigenvalues ---    0.00667   0.00751   0.00899   0.01080   0.01217
     Eigenvalues ---    0.01590   0.01695   0.02011   0.02015   0.02691
     Eigenvalues ---    0.02963   0.03085   0.03521   0.03524   0.03834
     Eigenvalues ---    0.03847   0.04059   0.04176   0.04550   0.04568
     Eigenvalues ---    0.04598   0.04717   0.04724   0.04770   0.04784
     Eigenvalues ---    0.04828   0.04855   0.04879   0.04914   0.04920
     Eigenvalues ---    0.05013   0.05059   0.05088   0.05165   0.05439
     Eigenvalues ---    0.05681   0.05799   0.05826   0.06513   0.07894
     Eigenvalues ---    0.08167   0.09422   0.09688   0.12635   0.12690
     Eigenvalues ---    0.12847   0.13008   0.13146   0.13676   0.13884
     Eigenvalues ---    0.14272   0.14601   0.15166   0.15258   0.15713
     Eigenvalues ---    0.15861   0.16115   0.16215   0.17671   0.17729
     Eigenvalues ---    0.18684   0.19270   0.19449   0.19543   0.21246
     Eigenvalues ---    0.21398   0.23818   0.24752   0.27482   0.27626
     Eigenvalues ---    0.30475   0.30574   0.31402   0.31672   0.31977
     Eigenvalues ---    0.32207   0.34130   0.34385   0.34959   0.35015
     Eigenvalues ---    0.35021   0.35041   0.35189   0.35193   0.35299
     Eigenvalues ---    0.35321   0.35468   0.35562   0.36064   0.36141
     Eigenvalues ---    0.36191   0.36229   0.37002   0.37230   0.46658
     Eigenvalues ---    0.46910   0.47666   0.47885   0.49895   0.50360
     Eigenvalues ---    0.54973   0.55013   0.80374   0.81342
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15
 RFO step:  Lambda=-1.25185062D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.36D-04 SmlDif=  1.00D-05
 RMS Error=  0.7071768649D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11873   -0.11873
 Iteration  1 RMS(Cart)=  0.03770056 RMS(Int)=  0.00045548
 Iteration  2 RMS(Cart)=  0.00083181 RMS(Int)=  0.00012819
 Iteration  3 RMS(Cart)=  0.00000072 RMS(Int)=  0.00012818
 ITry= 1 IFail=0 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91723  -0.00015   0.00042   0.00067   0.00109   2.91832
    R2        2.85264   0.00017  -0.00043   0.00110   0.00031   2.85296
    R3        2.78819   0.00022   0.00025   0.00124   0.00126   2.78945
    R4        2.05287  -0.00008  -0.00016  -0.00065  -0.00081   2.05205
    R5        2.88114  -0.00010  -0.00009  -0.00042  -0.00051   2.88063
    R6        2.88310  -0.00009   0.00011  -0.00007   0.00004   2.88314
    R7        2.05573  -0.00003  -0.00001  -0.00005  -0.00005   2.05568
    R8        2.05244  -0.00004   0.00000  -0.00019  -0.00019   2.05224
    R9        2.05074   0.00001   0.00001   0.00002   0.00003   2.05077
   R10        2.04723   0.00001   0.00005   0.00002   0.00006   2.04729
   R11        2.05323  -0.00003  -0.00003  -0.00010  -0.00013   2.05310
   R12        2.05343   0.00000   0.00015   0.00013   0.00028   2.05371
   R13        2.04961  -0.00002   0.00001  -0.00008  -0.00007   2.04954
   R14        2.29858   0.00041  -0.00027   0.00058   0.00023   2.29881
   R15        2.45000  -0.00005   0.00015   0.00006   0.00021   2.45021
   R16        3.80920   0.00003   0.00055   0.00125   0.00210   3.81129
   R17        1.90392   0.00009  -0.00002   0.00017   0.00015   1.90408
   R18        1.90815   0.00003  -0.00004  -0.00009  -0.00013   1.90802
   R19        3.88291   0.00010   0.00005   0.00129   0.00151   3.88443
   R20        3.87381  -0.00026   0.00164  -0.00230  -0.00091   3.87290
   R21        3.82137   0.00031   0.00004   0.00490   0.00482   3.82619
   R22        4.63986   0.00009  -0.00126  -0.01085  -0.01211   4.62775
   R23        2.05509   0.00018  -0.00008   0.00057   0.00048   2.05558
   R24        2.05238  -0.00001   0.00000  -0.00010  -0.00010   2.05228
   R25        2.04687   0.00011   0.00000   0.00029   0.00029   2.04716
   R26        2.88137  -0.00007   0.00010  -0.00056  -0.00046   2.88091
   R27        2.05077   0.00000   0.00000  -0.00002  -0.00002   2.05076
   R28        2.88383  -0.00022   0.00002  -0.00097  -0.00096   2.88287
   R29        2.91453   0.00031  -0.00028   0.00234   0.00206   2.91659
   R30        2.05305   0.00004  -0.00014   0.00047   0.00033   2.05339
   R31        2.05339  -0.00005   0.00001  -0.00013  -0.00012   2.05327
   R32        2.04974  -0.00002   0.00002  -0.00016  -0.00014   2.04959
   R33        2.45031  -0.00025  -0.00004   0.00021   0.00016   2.45047
   R34        1.81694   0.00000   0.00001  -0.00008  -0.00007   1.81687
   R35        2.78598   0.00015  -0.00033   0.00299   0.00270   2.78868
   R36        2.85531  -0.00009   0.00014  -0.00119  -0.00075   2.85456
   R37        2.05408  -0.00013   0.00020  -0.00127  -0.00108   2.05300
   R38        1.90924   0.00000   0.00008  -0.00039  -0.00031   1.90893
   R39        1.90447  -0.00020   0.00007  -0.00051  -0.00044   1.90403
   R40        2.29947  -0.00043   0.00005  -0.00114  -0.00090   2.29857
   R41        1.81694   0.00000  -0.00002  -0.00003  -0.00005   1.81690
    A1        2.01453  -0.00015  -0.00254  -0.00354  -0.00590   2.00864
    A2        1.96533  -0.00007  -0.00068  -0.00168  -0.00215   1.96319
    A3        1.89121   0.00015   0.00045   0.00120   0.00155   1.89276
    A4        1.87231   0.00012   0.00072   0.00131   0.00151   1.87383
    A5        1.83128   0.00000   0.00143   0.00164   0.00316   1.83444
    A6        1.88052  -0.00003   0.00103   0.00162   0.00269   1.88321
    A7        1.97112   0.00023  -0.00007   0.00115   0.00107   1.97219
    A8        1.96643  -0.00037  -0.00036  -0.00259  -0.00295   1.96347
    A9        1.80899   0.00006   0.00004   0.00090   0.00094   1.80993
   A10        1.94997   0.00007   0.00003  -0.00055  -0.00052   1.94945
   A11        1.86829  -0.00009   0.00013   0.00027   0.00041   1.86869
   A12        1.88890   0.00010   0.00029   0.00112   0.00141   1.89032
   A13        1.94239  -0.00002   0.00009   0.00030   0.00038   1.94278
   A14        1.90623   0.00000  -0.00006  -0.00036  -0.00042   1.90581
   A15        1.95392  -0.00002  -0.00002  -0.00019  -0.00021   1.95371
   A16        1.88230   0.00003   0.00007   0.00032   0.00039   1.88269
   A17        1.89160   0.00002  -0.00002   0.00018   0.00016   1.89176
   A18        1.88518   0.00000  -0.00005  -0.00024  -0.00030   1.88488
   A19        1.96791  -0.00006   0.00007  -0.00003   0.00004   1.96796
   A20        1.94176  -0.00002  -0.00025  -0.00090  -0.00116   1.94060
   A21        1.91392   0.00010   0.00004   0.00122   0.00126   1.91518
   A22        1.88465   0.00000  -0.00032  -0.00065  -0.00098   1.88367
   A23        1.87408   0.00001   0.00080   0.00048   0.00128   1.87535
   A24        1.87813  -0.00002  -0.00032  -0.00009  -0.00042   1.87771
   A25        2.13631  -0.00010   0.00076   0.00140   0.00172   2.13803
   A26        2.01526   0.00007  -0.00077  -0.00117  -0.00173   2.01353
   A27        2.13118   0.00003   0.00006  -0.00024   0.00003   2.13121
   A28        2.02513  -0.00006   0.00019  -0.00083  -0.00043   2.02470
   A29        1.90896   0.00006  -0.00020   0.00139   0.00123   1.91019
   A30        1.92429   0.00007  -0.00023  -0.00054  -0.00072   1.92357
   A31        1.97012  -0.00011   0.00124   0.00046   0.00156   1.97168
   A32        1.85350  -0.00001  -0.00005   0.00011   0.00004   1.85353
   A33        1.98592   0.00007  -0.00020  -0.00070  -0.00087   1.98505
   A34        1.81502  -0.00007  -0.00066  -0.00090  -0.00151   1.81351
   A35        1.40510   0.00015   0.00014   0.00158   0.00112   1.40622
   A36        2.87702  -0.00025  -0.00421  -0.02584  -0.03017   2.84686
   A37        1.59981  -0.00014  -0.00116  -0.00550  -0.00592   1.59389
   A38        1.74704  -0.00010   0.00265   0.00687   0.00965   1.75669
   A39        1.78973  -0.00009   0.00102  -0.00679  -0.00622   1.78351
   A40        2.78904   0.00001   0.00252  -0.00166   0.00085   2.78989
   A41        1.70713  -0.00011  -0.00258   0.00269   0.00012   1.70725
   A42        1.40462   0.00000  -0.00074   0.00082   0.00041   1.40503
   A43        1.64458   0.00034   0.00143   0.02065   0.02224   1.66682
   A44        1.77849   0.00009  -0.00011  -0.00135  -0.00145   1.77704
   A45        1.89196   0.00000   0.00004  -0.00029  -0.00025   1.89171
   A46        1.94216   0.00005  -0.00016   0.00065   0.00048   1.94265
   A47        1.88228  -0.00001  -0.00006   0.00033   0.00027   1.88255
   A48        1.95456  -0.00010   0.00002  -0.00079  -0.00077   1.95379
   A49        1.88492   0.00003   0.00001   0.00004   0.00005   1.88496
   A50        1.90574   0.00003   0.00015   0.00009   0.00024   1.90597
   A51        1.86736   0.00015  -0.00012   0.00116   0.00104   1.86839
   A52        1.89003  -0.00015  -0.00003  -0.00082  -0.00085   1.88918
   A53        1.81016  -0.00004   0.00033  -0.00090  -0.00057   1.80959
   A54        1.94900  -0.00006  -0.00002   0.00018   0.00015   1.94915
   A55        1.97339  -0.00021  -0.00054  -0.00014  -0.00069   1.97270
   A56        1.96398   0.00031   0.00041   0.00045   0.00086   1.96484
   A57        1.94116   0.00010  -0.00005   0.00071   0.00066   1.94182
   A58        1.97018  -0.00031   0.00016  -0.00198  -0.00181   1.96837
   A59        1.91537  -0.00006   0.00005  -0.00065  -0.00060   1.91476
   A60        1.88432   0.00012   0.00008   0.00046   0.00054   1.88486
   A61        1.87853  -0.00004   0.00009  -0.00071  -0.00062   1.87791
   A62        1.87070   0.00020  -0.00035   0.00229   0.00193   1.87263
   A63        1.93082  -0.00004   0.00008  -0.00025  -0.00017   1.93065
   A64        1.96757  -0.00024   0.00121  -0.00448  -0.00328   1.96429
   A65        2.01949   0.00017   0.00048  -0.00391  -0.00336   2.01613
   A66        1.89344   0.00005  -0.00016   0.00016   0.00000   1.89344
   A67        1.87094   0.00002  -0.00044   0.00201   0.00149   1.87242
   A68        1.87653   0.00010  -0.00095   0.00336   0.00244   1.87897
   A69        1.82607  -0.00009  -0.00036   0.00399   0.00360   1.82967
   A70        1.96847  -0.00004  -0.00080   0.00299   0.00157   1.97004
   A71        1.78448   0.00016   0.00043   0.01004   0.01061   1.79510
   A72        2.00599   0.00006   0.00004  -0.00477  -0.00450   2.00149
   A73        1.92879  -0.00022   0.00059  -0.00477  -0.00409   1.92470
   A74        1.91320  -0.00003  -0.00006  -0.00317  -0.00300   1.91020
   A75        1.85499   0.00006  -0.00007   0.00015  -0.00002   1.85497
   A76        2.01648  -0.00008   0.00033  -0.00219  -0.00186   2.01462
   A77        2.13133   0.00000   0.00002   0.00025   0.00028   2.13161
   A78        2.13464   0.00009  -0.00037   0.00213   0.00175   2.13639
   A79        2.01953  -0.00004   0.00020  -0.00054  -0.00091   2.01862
   A80        1.93126   0.00000   0.00011  -0.00027  -0.00016   1.93110
    D1       -1.34779   0.00000  -0.00173  -0.00215  -0.00401  -1.35180
    D2        0.88200  -0.00001  -0.00207  -0.00415  -0.00635   0.87565
    D3        2.91979  -0.00004  -0.00188  -0.00354  -0.00555   2.91424
    D4        2.77732   0.00002   0.00000   0.00037   0.00050   2.77782
    D5       -1.27608   0.00000  -0.00034  -0.00163  -0.00184  -1.27792
    D6        0.76172  -0.00002  -0.00015  -0.00102  -0.00104   0.76068
    D7        0.69898   0.00001  -0.00116  -0.00141  -0.00256   0.69642
    D8        2.92877  -0.00001  -0.00150  -0.00341  -0.00490   2.92387
    D9       -1.31662  -0.00003  -0.00131  -0.00280  -0.00410  -1.32072
   D10       -2.31017   0.00010   0.01533   0.02022   0.03556  -2.27460
   D11        0.86281   0.00014   0.01384   0.02076   0.03458   0.89738
   D12       -0.10392  -0.00001   0.01310   0.01645   0.02963  -0.07429
   D13        3.06905   0.00003   0.01161   0.01699   0.02864   3.09770
   D14        1.89287   0.00001   0.01520   0.01961   0.03481   1.92769
   D15       -1.21734   0.00005   0.01372   0.02015   0.03383  -1.18351
   D16       -1.64872  -0.00013  -0.01621  -0.02628  -0.04250  -1.69122
   D17        0.38319  -0.00007  -0.01652  -0.02564  -0.04215   0.34104
   D18        2.40455  -0.00019  -0.01673  -0.02683  -0.04354   2.36100
   D19        2.39937   0.00003  -0.01294  -0.02148  -0.03446   2.36491
   D20       -1.85190   0.00009  -0.01326  -0.02083  -0.03411  -1.88601
   D21        0.16945  -0.00003  -0.01347  -0.02202  -0.03551   0.13395
   D22        0.43584  -0.00001  -0.01538  -0.02475  -0.04009   0.39574
   D23        2.46775   0.00005  -0.01569  -0.02410  -0.03974   2.42801
   D24       -1.79408  -0.00007  -0.01591  -0.02529  -0.04114  -1.83522
   D25       -0.91322  -0.00012  -0.00139  -0.00286  -0.00425  -0.91747
   D26       -2.98947  -0.00014  -0.00149  -0.00321  -0.00470  -2.99417
   D27        1.20671  -0.00012  -0.00137  -0.00255  -0.00392   1.20279
   D28        3.13159   0.00013  -0.00085   0.00020  -0.00065   3.13094
   D29        1.05533   0.00011  -0.00095  -0.00015  -0.00110   1.05423
   D30       -1.03167   0.00013  -0.00083   0.00051  -0.00032  -1.03199
   D31        1.06661   0.00002  -0.00130  -0.00102  -0.00232   1.06428
   D32       -1.00965   0.00000  -0.00140  -0.00137  -0.00277  -1.01242
   D33       -3.09665   0.00002  -0.00128  -0.00071  -0.00199  -3.09864
   D34        0.91354  -0.00010  -0.00308  -0.00816  -0.01124   0.90230
   D35       -1.20686  -0.00004  -0.00253  -0.00663  -0.00916  -1.21602
   D36        3.00071  -0.00007  -0.00199  -0.00673  -0.00873   2.99198
   D37       -3.12877  -0.00003  -0.00346  -0.00922  -0.01268  -3.14145
   D38        1.03402   0.00003  -0.00291  -0.00770  -0.01060   1.02341
   D39       -1.04160   0.00000  -0.00237  -0.00780  -0.01017  -1.05177
   D40       -1.07614  -0.00003  -0.00310  -0.00851  -0.01161  -1.08775
   D41        3.08665   0.00003  -0.00255  -0.00698  -0.00953   3.07712
   D42        1.01104   0.00000  -0.00202  -0.00709  -0.00910   1.00193
   D43       -0.01920   0.00004  -0.00574  -0.00207  -0.00790  -0.02710
   D44        3.08894  -0.00001  -0.00418  -0.00266  -0.00687   3.08207
   D45        3.11188  -0.00008   0.00156  -0.00063   0.00094   3.11282
   D46        0.00157  -0.00003   0.00005  -0.00012  -0.00008   0.00149
   D47        0.09493  -0.00004  -0.00226  -0.00899  -0.01122   0.08371
   D48       -1.70261  -0.00010  -0.00405   0.02902   0.02474  -1.67787
   D49       -2.71986  -0.00005  -0.00541  -0.00893  -0.01431  -2.73418
   D50        1.77614  -0.00011  -0.00528  -0.00699  -0.01234   1.76380
   D51       -0.14852   0.00004   0.00935   0.01772   0.02707  -0.12145
   D52        2.72898  -0.00020   0.00519  -0.01004  -0.00494   2.72404
   D53        1.04395   0.00004   0.00332   0.00719   0.01058   1.05453
   D54       -1.87645   0.00011   0.00624   0.01092   0.01712  -1.85933
   D55       -2.33742  -0.00001   0.00875   0.01601   0.02479  -2.31263
   D56        0.54008  -0.00025   0.00459  -0.01175  -0.00722   0.53286
   D57       -1.14496  -0.00001   0.00273   0.00548   0.00830  -1.13665
   D58        2.21783   0.00006   0.00565   0.00921   0.01484   2.23267
   D59        1.93711   0.00001   0.00931   0.01675   0.02607   1.96318
   D60       -1.46857  -0.00023   0.00515  -0.01100  -0.00594  -1.47451
   D61        3.12958   0.00002   0.00328   0.00622   0.00958   3.13916
   D62        0.20918   0.00008   0.00620   0.00996   0.01612   0.22530
   D63       -0.84921  -0.00006   0.00851  -0.06327  -0.05461  -0.90382
   D64       -2.92072   0.00012   0.00793  -0.06505  -0.05690  -2.97763
   D65        1.36121  -0.00008   0.00773  -0.06920  -0.06131   1.29990
   D66       -2.59598  -0.00011   0.00762  -0.02095  -0.01349  -2.60947
   D67        1.61570   0.00007   0.00705  -0.02274  -0.01578   1.59992
   D68       -0.38555  -0.00012   0.00685  -0.02689  -0.02019  -0.40574
   D69        0.19036  -0.00010   0.01020  -0.02331  -0.01322   0.17713
   D70       -1.88115   0.00008   0.00963  -0.02509  -0.01552  -1.89667
   D71        2.40078  -0.00012   0.00943  -0.02925  -0.01993   2.38085
   D72        1.95971  -0.00007   0.00984  -0.02788  -0.01810   1.94161
   D73       -0.11180   0.00011   0.00927  -0.02966  -0.02039  -0.13219
   D74       -2.11305  -0.00008   0.00906  -0.03381  -0.02480  -2.13785
   D75        2.79972  -0.00012  -0.01087  -0.02256  -0.03379   2.76593
   D76        1.63938  -0.00017  -0.00539  -0.01318  -0.01876   1.62062
   D77       -0.11436   0.00009  -0.00707   0.00492  -0.00201  -0.11637
   D78       -1.72622  -0.00024  -0.00842  -0.01682  -0.02530  -1.75152
   D79       -1.07740  -0.00003   0.00087   0.00561   0.00648  -1.07092
   D80        3.14055   0.00010   0.00101   0.00579   0.00679  -3.13584
   D81        0.90445  -0.00010   0.00092   0.00514   0.00606   0.91051
   D82        3.08511   0.00001   0.00092   0.00608   0.00700   3.09212
   D83        1.01988   0.00013   0.00105   0.00626   0.00731   1.02720
   D84       -1.21622  -0.00006   0.00096   0.00562   0.00658  -1.20964
   D85        0.99837   0.00001   0.00080   0.00647   0.00727   1.00564
   D86       -1.06686   0.00013   0.00093   0.00665   0.00758  -1.05928
   D87        2.98022  -0.00006   0.00084   0.00601   0.00685   2.98707
   D88       -3.08794   0.00001   0.00081   0.00024   0.00105  -3.08689
   D89        1.07409   0.00000   0.00062   0.00054   0.00116   1.07525
   D90       -1.01128  -0.00001   0.00093  -0.00062   0.00031  -1.01097
   D91       -1.03631   0.00007   0.00062   0.00125   0.00188  -1.03443
   D92        3.12573   0.00005   0.00043   0.00156   0.00198   3.12771
   D93        1.04036   0.00004   0.00074   0.00039   0.00113   1.04149
   D94        1.20481  -0.00002   0.00020   0.00158   0.00178   1.20659
   D95       -0.91634  -0.00003   0.00001   0.00188   0.00189  -0.91445
   D96       -3.00171  -0.00004   0.00032   0.00072   0.00104  -3.00067
   D97       -0.76529   0.00000   0.00364  -0.00478  -0.00115  -0.76644
   D98       -2.92745   0.00004   0.00282  -0.00046   0.00236  -2.92508
   D99        1.31094   0.00001   0.00310  -0.00323  -0.00013   1.31081
   D100      -2.78154  -0.00006   0.00385  -0.00556  -0.00172  -2.78327
   D101       1.33948  -0.00001   0.00303  -0.00124   0.00179   1.34127
   D102      -0.70532  -0.00004   0.00330  -0.00401  -0.00070  -0.70601
   D103       1.27335  -0.00006   0.00399  -0.00606  -0.00208   1.27127
   D104      -0.88880  -0.00001   0.00317  -0.00175   0.00143  -0.88738
   D105      -2.93361  -0.00004   0.00345  -0.00451  -0.00106  -2.93467
   D106      -3.09886  -0.00007   0.00120  -0.00734  -0.00609  -3.10495
   D107       0.00229  -0.00002   0.00065  -0.00195  -0.00135   0.00095
   D108      -2.46488   0.00002  -0.01239   0.04077   0.02846  -2.43642
   D109      -0.47959   0.00006  -0.01196   0.05199   0.03997  -0.43962
   D110       1.55927  -0.00002  -0.01174   0.04747   0.03577   1.59504
   D111      -0.22278   0.00007  -0.01123   0.03397   0.02286  -0.19992
   D112       1.76252   0.00012  -0.01080   0.04520   0.03437   1.79688
   D113      -2.48181   0.00004  -0.01057   0.04067   0.03017  -2.45164
   D114       1.73226   0.00003  -0.01229   0.04104   0.02882   1.76109
   D115      -2.56563   0.00007  -0.01187   0.05226   0.04033  -2.52530
   D116      -0.52677  -0.00001  -0.01164   0.04773   0.03613  -0.49064
   D117      -0.82499  -0.00013   0.00722  -0.03564  -0.02843  -0.85343
   D118       2.35713  -0.00018   0.00777  -0.04099  -0.03316   2.32397
   D119      -3.03675   0.00005   0.00561  -0.02841  -0.02280  -3.05955
   D120       0.14537   0.00000   0.00616  -0.03376  -0.02752   0.11784
   D121       1.25713  -0.00003   0.00704  -0.03487  -0.02784   1.22929
   D122      -1.84394  -0.00008   0.00759  -0.04022  -0.03256  -1.87650
   D123      -3.08724  -0.00014   0.00295   0.00980   0.01269  -3.07456
   D124       0.01117  -0.00009   0.00237   0.01545   0.01768   0.02885
         Item               Value     Threshold  Converged?
 Maximum Force            0.000434     0.000450     YES
 RMS     Force            0.000112     0.000300     YES
 Maximum Displacement     0.144373     0.001800     NO 
 RMS     Displacement     0.037662     0.001200     NO 
 Predicted change in Energy=-5.880123D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 15:58:02 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.911087   -0.991253    0.270549
      2          6           0       -4.178018   -0.802300   -0.592045
      3          6           0       -5.468925   -0.959351    0.203303
      4          1           0       -5.481654   -1.895049    0.754395
      5          1           0       -6.311227   -0.964392   -0.480956
      6          1           0       -5.613048   -0.147095    0.905569
      7          6           0       -4.157348    0.502975   -1.381712
      8          1           0       -3.243982    0.632516   -1.955616
      9          1           0       -4.263825    1.361634   -0.724101
     10          1           0       -4.986171    0.521042   -2.081008
     11          6           0       -2.546676    0.188200    1.139657
     12          8           0       -1.424818    0.657757    1.167436
     13          7           0       -1.722511   -1.326491   -0.538041
     14          1           0       -1.587023   -2.324935   -0.537291
     15          1           0       -1.870372   -1.063010   -1.501456
     16         29           0       -0.051375   -0.264347    0.013719
     17          1           0        3.806582   -2.170543   -1.375453
     18          1           0        5.055779   -2.697808    0.690211
     19          1           0        5.481318   -1.000651    0.873993
     20          6           0        5.210408   -1.765100    0.155812
     21          6           0        3.976007   -1.377469   -0.650498
     22          1           0        4.415560    0.746186   -0.733900
     23          6           0        4.186903   -0.072087   -1.411290
     24          1           0        3.322076    0.214116   -2.003526
     25          8           0        3.527814    0.122473    1.835684
     26          6           0        2.682607   -1.370219    0.191594
     27          1           0        6.048813   -1.903277   -0.519224
     28          7           0        1.466785   -1.477130   -0.637896
     29          6           0        2.503403   -0.175671    1.098653
     30          8           0        1.457786    0.442358    1.163734
     31          1           0        3.328014    0.869651    2.406809
     32          1           0        5.023991   -0.177139   -2.092908
     33         17           0        0.024291    1.257280   -1.903582
     34          1           0       -4.135066   -1.629195   -1.297554
     35          1           0       -3.085537   -1.809599    0.962686
     36          8           0       -3.504388    0.646864    1.883685
     37          1           0       -3.192554    1.377369    2.425469
     38          1           0        2.701891   -2.226499    0.859935
     39          1           0        1.647001   -1.130674   -1.569517
     40          1           0        1.215328   -2.447347   -0.741048
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544307   0.000000
     3  C    2.558921   1.524364   0.000000
     4  H    2.767448   2.169440   1.086000   0.000000
     5  H    3.482303   2.142241   1.085223   1.755109   0.000000
     6  H    2.901111   2.175190   1.083378   1.759392   1.754388
     7  C    2.552616   1.525694   2.524065   3.473796   2.757485
     8  H    2.775474   2.188708   3.485017   4.328963   3.759352
     9  H    2.890554   2.169657   2.774764   3.778233   3.108275
    10  H    3.481786   2.149735   2.764543   3.757994   2.553910
    11  C    1.509719   2.577044   3.276151   3.619730   4.257546
    12  O    2.394292   3.578777   4.460873   4.810961   5.406067
    13  N    1.476115   2.511415   3.836665   4.015570   4.603335
    14  H    2.045595   3.005773   4.181204   4.125701   4.916539
    15  H    2.056268   2.494038   3.983282   4.338492   4.557668
    16  Cu   2.961808   4.205415   5.465237   5.718017   6.318268
    17  H    7.016205   8.138775   9.486543   9.533283  10.228636
    18  H    8.158395   9.513156  10.678423  10.568161  11.557906
    19  H    8.414077   9.771969  10.970841  11.000046  11.870186
    20  C    8.159086   9.467249  10.709792  10.709593  11.566965
    21  C    6.959135   8.174494   9.492657   9.575436  10.296920
    22  H    7.596537   8.733127  10.074237  10.351135  10.865267
    23  C    7.352205   8.436604   9.830014  10.074443  10.576979
    24  H    6.743638   7.699142   9.139410   9.463634   9.823830
    25  O    6.719336   8.131968   9.207406   9.295703  10.166357
    26  C    5.607072   6.928549   8.161888   8.200448   9.028071
    27  H    9.040760  10.286181  11.578918  11.600597  12.395708
    28  N    4.497456   5.685182   7.005697   7.098869   7.796474
    29  C    5.537836   6.920441   8.060634   8.175323   8.989714
    30  O    4.684023   6.032762   7.132078   7.333952   8.064832
    31  H    6.852222   8.254032   9.251314   9.379994  10.228287
    32  H    8.319506   9.344538  10.769667  11.019389  11.476295
    33  Cl   4.289428   4.860185   6.287117   6.878769   6.862834
    34  H    2.089029   1.087816   2.116706   2.468699   2.417535
    35  H    1.085899   2.150664   2.641993   2.406671   3.633670
    36  O    2.374372   2.946709   3.043520   3.412653   4.008244
    37  H    3.214540   3.850647   3.947169   4.329109   4.863874
    38  H    5.777433   7.174241   8.294520   8.190935   9.199305
    39  H    4.917464   5.915584   7.335438   7.536748   8.034054
    40  H    4.491196   5.640617   6.912682   6.884109   7.675666
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.788065   0.000000
     8  H    3.795609   1.086455   0.000000
     9  H    2.598556   1.086777   1.757362   0.000000
    10  H    3.123944   1.084569   1.750249   1.752020   0.000000
    11  C    3.093519   3.008429   3.203805   2.792694   4.053961
    12  O    4.272896   3.740165   3.614340   3.483291   4.822273
    13  N    4.314077   3.160246   2.856939   3.703904   4.055318
    14  H    4.799345   3.913654   3.674734   4.559710   4.694343
    15  H    4.543159   2.774330   2.228872   3.494538   3.543064
    16  Cu   5.633946   4.403978   3.856862   4.575251   5.418203
    17  H    9.900851   8.400710   7.609480   8.833573   9.222524
    18  H   10.971618   9.970937   9.326172  10.263253  10.903275
    19  H   11.127197  10.012641   9.316908  10.153921  10.982527
    20  C   10.969379   9.760276   9.037887  10.015578  10.686441
    21  C    9.792096   8.379869   7.607340   8.683486   9.272073
    22  H   10.200922   8.600789   7.757197   8.701184   9.500418
    23  C   10.070378   8.364096   7.484037   8.598988   9.216595
    24  H    9.403710   7.510784   6.579550   7.778150   8.314275
    25  O    9.192015   8.340151   7.777616   8.294435   9.380153
    26  C    8.415681   7.264236   6.614069   7.520268   8.218987
    27  H   11.879109  10.521390   9.739071  10.819063  11.405585
    28  N    7.367178   6.008739   5.327130   6.395772   6.907670
    29  C    8.118798   7.139914   6.558518   7.175034   8.166356
    30  O    7.100056   6.165444   5.645629   6.094737   7.215201
    31  H    9.123052   8.397498   7.891648   8.226826   9.454506
    32  H   11.051623   9.233924   8.308656   9.513411  10.034488
    33  Cl   6.453154   4.281055   3.327860   4.448596   5.067372
    34  H    3.038882   2.133946   2.518415   3.048030   2.441660
    35  H    3.025805   3.463088   3.808611   3.780256   4.278829
    36  O    2.456325   3.333148   3.848149   2.808592   4.234419
    37  H    3.239272   4.023682   4.444250   3.326809   4.925311
    38  H    8.571127   7.715191   7.173193   7.994065   8.677812
    39  H    7.733162   6.032790   5.213409   6.470255   6.854835
    40  H    7.391159   6.162832   5.553934   6.673061   7.004671
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216479   0.000000
    13  N    2.405869   2.633346   0.000000
    14  H    3.170005   3.439310   1.007595   0.000000
    15  H    2.999732   3.206641   1.009680   1.613182   0.000000
    16  Cu   2.774718   2.016850   2.055549   2.628278   2.498473
    17  H    7.228647   6.467852   5.655490   5.460525   5.785354
    18  H    8.144223   7.313391   7.023840   6.765546   7.446311
    19  H    8.119891   7.108525   7.348140   7.328499   7.726189
    20  C    8.059509   7.135814   6.981345   6.855572   7.305950
    21  C    6.942721   6.051111   5.699856   5.644272   5.916347
    22  H    7.231480   6.142712   6.481533   6.745476   6.585991
    23  C    7.205288   6.218836   6.103874   6.259187   6.138456
    24  H    6.657517   5.725803   5.474393   5.718031   5.370721
    25  O    6.114589   5.026096   5.941378   6.146736   6.456182
    26  C    5.538311   4.683577   4.465349   4.435368   4.867280
    27  H    9.000478   8.078297   7.792722   7.647491   8.023984
    28  N    4.694772   4.022230   3.194413   3.170905   3.471866
    29  C    5.063337   4.016248   4.675629   4.901758   5.165060
    30  O    4.012592   2.890642   4.017357   4.452219   4.521726
    31  H    6.048308   4.916335   6.245237   6.559778   6.784757
    32  H    8.240022   7.274203   7.018114   7.123095   6.976162
    33  Cl   4.124817   3.448260   3.404687   4.158768   3.022450
    34  H    3.430146   4.318769   2.547334   2.748558   2.343284
    35  H    2.076750   2.981234   2.084086   2.181982   2.847107
    36  O    1.296597   2.199487   3.596383   4.285908   4.129511
    37  H    1.866707   2.285908   4.272502   5.006269   4.808779
    38  H    5.784157   5.044127   4.726488   4.511842   5.275933
    39  H    5.163912   4.486142   3.529292   3.598703   3.518683
    40  H    4.963450   4.500483   3.150941   2.812414   3.466433
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.521860   0.000000
    18  H    5.697578   2.470924   0.000000
    19  H    5.647381   3.038650   1.759319   0.000000
    20  C    5.473464   2.116573   1.086019   1.083310   0.000000
    21  C    4.230843   1.087764   2.169494   2.175322   1.524512
    22  H    4.640434   3.047910   3.781411   2.602422   2.780275
    23  C    4.475559   2.132944   3.473567   2.785724   2.523819
    24  H    3.959593   2.513129   4.329116   3.797117   3.485087
    25  O    4.034821   3.955633   3.405990   2.449986   3.035790
    26  C    2.954531   2.087936   2.764608   2.904313   2.558709
    27  H    6.338960   2.414986   1.755030   1.754377   1.085214
    28  N    2.049452   2.549405   4.016815   4.316169   3.837657
    29  C    2.777019   3.434966   3.611457   3.098232   3.277668
    30  O    2.024731   4.334924   4.799002   4.284277   4.468887
    31  H    4.293379   4.876198   4.319565   3.237942   3.943642
    32  H    5.495892   2.443458   3.755068   3.112848   2.759187
    33  Cl   2.448902   5.131727   6.905531   6.526279   6.345998
    34  H    4.500975   7.960459   9.463866   9.878538   9.458785
    35  H    3.534753   7.286870   8.194155   8.605420   8.335210
    36  O    4.031176   8.485874   9.267560   9.191120   9.206019
    37  H    4.287047   8.719093   9.362328   9.126779   9.253984
    38  H    3.485197   2.494080   2.406601   3.037781   2.646003
    39  H    2.478234   2.404741   4.379731   4.548585   4.009628
    40  H    2.634331   2.682105   4.106129   4.785389   4.150961
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170271   0.000000
    23  C    1.525551   1.086606   0.000000
    24  H    2.188939   1.758055   1.086546   0.000000
    25  O    2.937993   2.789243   3.318899   3.845810   0.000000
    26  C    1.543391   2.887705   2.552900   2.781653   2.376034
    27  H    2.142482   3.119817   2.759665   3.757872   4.000586
    28  N    2.511232   3.694269   3.157741   2.857860   3.595158
    29  C    2.583101   2.804357   3.024024   3.231977   1.296735
    30  O    3.597867   3.527288   3.787280   3.682283   2.199741
    31  H    3.849230   3.325967   4.025226   4.458791   0.961447
    32  H    2.149328   1.752033   1.084599   1.748595   4.214516
    33  Cl   4.912045   4.573032   4.397375   3.460284   5.248292
    34  H    8.140734   8.892320   8.467154   7.713958   8.461988
    35  H    7.256342   8.104129   7.844941   7.345157   6.944885
    36  O    8.153302   8.341895   8.398198   7.867547   7.051890
    37  H    8.272785   8.262167   8.442632   7.963012   6.861920
    38  H    2.150728   3.783363   3.464855   3.813219   2.674304
    39  H    2.515903   3.447576   2.756220   2.191506   4.086957
    40  H    2.962125   4.521083   3.862816   3.621550   4.311740
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481488   0.000000
    28  N    1.475705   4.603332   0.000000
    29  C    1.510568   4.262873   2.404989   0.000000
    30  O    2.393884   5.423272   2.632562   1.216351   0.000000
    31  H    3.215703   4.863491   4.271039   1.866535   2.285950
    32  H    3.482022   2.550744   4.057185   4.066870   4.869016
    33  Cl   4.284876   6.942653   3.340621   4.148826   3.482446
    34  H    6.983215  10.217255   5.642606   7.205817   6.452074
    35  H    5.836019   9.254252   4.836944   5.824470   5.074792
    36  O    6.723890  10.175502   5.965089   6.114441   5.018299
    37  H    6.859807  10.238980   6.264328   6.051140   4.908348
    38  H    1.086401   3.634342   2.080995   2.074194   2.960218
    39  H    2.057029   4.590858   1.010162   2.960504   3.159255
    40  H    2.045221   4.869065   1.007568   3.194393   3.469492
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921337   0.000000
    33  Cl   5.444659   5.204844   0.000000
    34  H    8.698511   9.307491   5.098947   0.000000
    35  H    7.099120   8.818505   5.224201   2.498548   0.000000
    36  O    6.856020   9.445927   5.212253   3.962131   2.656669
    37  H    6.540331   9.504937   5.394737   4.877361   3.508269
    38  H    3.517242   4.279172   5.190693   7.194130   5.803334
    39  H    4.757969   3.547849   2.906393   5.809887   5.410167
    40  H    5.037352   4.635438   4.061320   5.441120   4.669783
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961461   0.000000
    38  H    6.915358   7.084013   0.000000
    39  H    6.451439   6.758068   2.866332   0.000000
    40  H    6.224073   6.639631   2.195857   1.614413   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.76D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.807063    0.331783    0.892043
      2          6           0       -4.078290   -0.543680    0.842759
      3          6           0       -5.360065    0.255377    1.048302
      4          1           0       -5.309402    0.857539    1.950650
      5          1           0       -6.195078   -0.430011    1.151774
      6          1           0       -5.566981    0.911030    0.211037
      7          6           0       -4.145914   -1.404546   -0.415047
      8          1           0       -3.240255   -1.982081   -0.578206
      9          1           0       -4.318304   -0.795947   -1.298774
     10          1           0       -4.969037   -2.106192   -0.334731
     11          6           0       -2.534284    1.135118   -0.356755
     12          8           0       -1.449247    1.140066   -0.906749
     13          7           0       -1.591922   -0.453458    1.184862
     14          1           0       -1.385116   -0.396869    2.169381
     15          1           0       -1.751647   -1.430447    0.986280
     16         29           0       -0.005204    0.043362   -0.023765
     17          1           0        3.989160   -1.226508    1.673206
     18          1           0        5.258663    0.868898    1.994303
     19          1           0        5.559988    0.959399    0.263345
     20          6           0        5.349630    0.283985    1.083788
     21          6           0        4.096195   -0.546218    0.831197
     22          1           0        4.382729   -0.746131   -1.310767
     23          6           0        4.218096   -1.377704   -0.442019
     24          1           0        3.339073   -1.987449   -0.632043
     25          8           0        3.524291    1.851512   -0.767434
     26          6           0        2.799816    0.290380    0.870717
     27          1           0        6.200442   -0.379877    1.198224
     28          7           0        1.600575   -0.535451    1.110566
     29          6           0        2.529050    1.129177   -0.356035
     30          8           0        1.441339    1.156775   -0.899757
     31          1           0        3.267421    2.379677   -1.528643
     32          1           0        5.065261   -2.049981   -0.360113
     33         17           0       -0.025703   -1.955247   -1.438777
     34          1           0       -3.971208   -1.202054    1.702074
     35          1           0       -2.927100    1.067781    1.681394
     36          8           0       -3.527576    1.849720   -0.785565
     37          1           0       -3.272743    2.351014   -1.565419
     38          1           0        2.875897    1.005293    1.685197
     39          1           0        1.761896   -1.484341    0.803957
     40          1           0        1.420136   -0.585304    2.100591
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7323054      0.1661842      0.1580075
 Leave Link  202 at Fri Jul 30 15:58:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.4100381782 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2765
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.78D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     204
 GePol: Fraction of low-weight points (<1% of avg)   =       7.38%
 GePol: Cavity surface area                          =    366.436 Ang**2
 GePol: Cavity volume                                =    401.316 Ang**3
 Leave Link  301 at Fri Jul 30 15:58:02 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.02D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 15:58:03 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 15:58:03 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000728   -0.000283    0.000393 Ang=  -0.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75444554680    
 Leave Link  401 at Fri Jul 30 15:58:11 2021, MaxMem=  4294967296 cpu:       108.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22935675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2751.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   2200   1001.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.99D-15 for   2751.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.24D-13 for   2406   2399.
 E= -2905.09765461300    
 DIIS: error= 1.19D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09765461300     IErMin= 1 ErrMin= 1.19D-03
 ErrMax= 1.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.01D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.28D-03 MaxDP=2.59D-01              OVMax= 7.74D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.14D-03    CP:  1.03D+00
 E= -2905.10118456685     Delta-E=       -0.003529953857 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10118456685     IErMin= 2 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 1.01D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com: -0.928D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.926D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.80D-02 DE=-3.53D-03 OVMax= 1.97D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.86D-05    CP:  1.03D+00  1.08D+00
 E= -2905.10128917202     Delta-E=       -0.000104605171 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10128917202     IErMin= 3 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 2.94D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
 Coeff-Com: -0.616D-01 0.518D+00 0.544D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.615D-01 0.517D+00 0.544D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.68D-05 MaxDP=2.64D-03 DE=-1.05D-04 OVMax= 1.25D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.56D-05    CP:  1.03D+00  1.08D+00  1.00D+00
 E= -2905.10131990650     Delta-E=       -0.000030734474 Rises=F Damp=F
 DIIS: error= 7.61D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10131990650     IErMin= 4 ErrMin= 7.61D-05
 ErrMax= 7.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.78D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-02 0.276D-01 0.205D+00 0.777D+00
 Coeff:     -0.922D-02 0.276D-01 0.205D+00 0.777D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.58D-06 MaxDP=1.34D-03 DE=-3.07D-05 OVMax= 5.85D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  1.03D+00  1.08D+00  1.08D+00  1.04D+00
 E= -2905.10132303610     Delta-E=       -0.000003129599 Rises=F Damp=F
 DIIS: error= 6.63D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10132303610     IErMin= 5 ErrMin= 6.63D-05
 ErrMax= 6.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-02-0.526D-01 0.502D-01 0.441D+00 0.558D+00
 Coeff:      0.269D-02-0.526D-01 0.502D-01 0.441D+00 0.558D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=2.88D-04 DE=-3.13D-06 OVMax= 4.38D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.02D-06    CP:  1.03D+00  1.08D+00  1.09D+00  1.07D+00  1.05D+00
 E= -2905.10132415795     Delta-E=       -0.000001121856 Rises=F Damp=F
 DIIS: error= 6.21D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10132415795     IErMin= 6 ErrMin= 6.21D-05
 ErrMax= 6.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 4.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-02-0.187D-01-0.603D-02 0.558D-01 0.181D+00 0.786D+00
 Coeff:      0.168D-02-0.187D-01-0.603D-02 0.558D-01 0.181D+00 0.786D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.56D-06 MaxDP=6.09D-04 DE=-1.12D-06 OVMax= 4.96D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  1.03D+00  1.08D+00  1.10D+00  1.08D+00  1.07D+00
                    CP:  1.09D+00
 E= -2905.10132489334     Delta-E=       -0.000000735389 Rises=F Damp=F
 DIIS: error= 5.70D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10132489334     IErMin= 7 ErrMin= 5.70D-05
 ErrMax= 5.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 6.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.412D-03 0.149D-01-0.247D-01-0.171D+00-0.183D+00 0.351D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.412D-03 0.149D-01-0.247D-01-0.171D+00-0.183D+00 0.351D+00
 Coeff:      0.101D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.98D-04 DE=-7.35D-07 OVMax= 7.53D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.03D+00  1.08D+00  1.10D+00  1.09D+00  1.14D+00
                    CP:  1.49D+00  1.76D+00
 E= -2905.10132586650     Delta-E=       -0.000000973158 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10132586650     IErMin= 8 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 5.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-02 0.236D-01-0.243D-02-0.112D+00-0.234D+00-0.608D+00
 Coeff-Com:  0.344D+00 0.159D+01
 Coeff:     -0.174D-02 0.236D-01-0.243D-02-0.112D+00-0.234D+00-0.608D+00
 Coeff:      0.344D+00 0.159D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=7.89D-04 DE=-9.73D-07 OVMax= 1.42D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.56D-06    CP:  1.03D+00  1.08D+00  1.10D+00  1.10D+00  1.24D+00
                    CP:  2.13D+00  3.00D+00  2.34D+00
 E= -2905.10132731009     Delta-E=       -0.000001443589 Rises=F Damp=F
 DIIS: error= 3.40D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10132731009     IErMin= 9 ErrMin= 3.40D-05
 ErrMax= 3.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-03-0.830D-02 0.275D-01 0.147D+00 0.131D+00-0.661D+00
 Coeff-Com: -0.950D+00 0.489D+00 0.182D+01
 Coeff:     -0.149D-03-0.830D-02 0.275D-01 0.147D+00 0.131D+00-0.661D+00
 Coeff:     -0.950D+00 0.489D+00 0.182D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.89D-06 MaxDP=1.10D-03 DE=-1.44D-06 OVMax= 2.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.43D-06    CP:  1.03D+00  1.08D+00  1.10D+00  1.11D+00  1.29D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2905.10132861723     Delta-E=       -0.000001307140 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10132861723     IErMin=10 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 1.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.669D-03-0.129D-01 0.105D-01 0.940D-01 0.142D+00 0.595D-02
 Coeff-Com: -0.446D+00-0.483D+00 0.638D+00 0.105D+01
 Coeff:      0.669D-03-0.129D-01 0.105D-01 0.940D-01 0.142D+00 0.595D-02
 Coeff:     -0.446D+00-0.483D+00 0.638D+00 0.105D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.34D-06 MaxDP=5.49D-04 DE=-1.31D-06 OVMax= 9.77D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.29D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2905.10132882384     Delta-E=       -0.000000206612 Rises=F Damp=F
 DIIS: error= 4.96D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10132882384     IErMin=11 ErrMin= 4.96D-06
 ErrMax= 4.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-09 BMatP= 4.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03-0.258D-02-0.599D-03 0.581D-02 0.230D-01 0.876D-01
 Coeff-Com:  0.195D-01-0.204D+00-0.867D-01 0.287D+00 0.871D+00
 Coeff:      0.216D-03-0.258D-02-0.599D-03 0.581D-02 0.230D-01 0.876D-01
 Coeff:      0.195D-01-0.204D+00-0.867D-01 0.287D+00 0.871D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.52D-07 MaxDP=9.76D-05 DE=-2.07D-07 OVMax= 1.42D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.30D+00
 E= -2905.10132884036     Delta-E=       -0.000000016519 Rises=F Damp=F
 DIIS: error= 4.38D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10132884036     IErMin=12 ErrMin= 4.38D-06
 ErrMax= 4.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 8.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.806D-04 0.209D-02-0.247D-02-0.198D-01-0.234D-01 0.246D-01
 Coeff-Com:  0.114D+00 0.383D-01-0.176D+00-0.142D+00 0.307D+00 0.878D+00
 Coeff:     -0.806D-04 0.209D-02-0.247D-02-0.198D-01-0.234D-01 0.246D-01
 Coeff:      0.114D+00 0.383D-01-0.176D+00-0.142D+00 0.307D+00 0.878D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=4.81D-05 DE=-1.65D-08 OVMax= 6.75D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.39D+00  1.29D+00
 E= -2905.10132884864     Delta-E=       -0.000000008283 Rises=F Damp=F
 DIIS: error= 3.97D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10132884864     IErMin=13 ErrMin= 3.97D-06
 ErrMax= 3.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.838D-04 0.997D-03 0.353D-03-0.204D-02-0.830D-02-0.367D-01
 Coeff-Com: -0.103D-01 0.820D-01 0.369D-01-0.109D+00-0.358D+00 0.133D-01
 Coeff-Com:  0.139D+01
 Coeff:     -0.838D-04 0.997D-03 0.353D-03-0.204D-02-0.830D-02-0.367D-01
 Coeff:     -0.103D-01 0.820D-01 0.369D-01-0.109D+00-0.358D+00 0.133D-01
 Coeff:      0.139D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=5.34D-05 DE=-8.28D-09 OVMax= 7.79D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.50D+00  1.65D+00  1.75D+00
 E= -2905.10132885860     Delta-E=       -0.000000009954 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10132885860     IErMin=14 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 3.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.513D-04-0.193D-02 0.295D-02 0.221D-01 0.226D-01-0.423D-01
 Coeff-Com: -0.146D+00 0.238D-02 0.222D+00 0.110D+00-0.558D+00-0.101D+01
 Coeff-Com:  0.734D+00 0.164D+01
 Coeff:      0.513D-04-0.193D-02 0.295D-02 0.221D-01 0.226D-01-0.423D-01
 Coeff:     -0.146D+00 0.238D-02 0.222D+00 0.110D+00-0.558D+00-0.101D+01
 Coeff:      0.734D+00 0.164D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.48D-07 MaxDP=9.38D-05 DE=-9.95D-09 OVMax= 1.44D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.69D+00  2.27D+00  3.00D+00  2.78D+00
 E= -2905.10132887341     Delta-E=       -0.000000014808 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10132887341     IErMin=15 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 2.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.235D-02 0.143D-02 0.169D-01 0.240D-01 0.166D-01
 Coeff-Com: -0.901D-01-0.834D-01 0.102D+00 0.191D+00 0.157D-01-0.709D+00
 Coeff-Com: -0.995D+00 0.106D+01 0.145D+01
 Coeff:      0.124D-03-0.235D-02 0.143D-02 0.169D-01 0.240D-01 0.166D-01
 Coeff:     -0.901D-01-0.834D-01 0.102D+00 0.191D+00 0.157D-01-0.709D+00
 Coeff:     -0.995D+00 0.106D+01 0.145D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.36D-07 MaxDP=1.12D-04 DE=-1.48D-08 OVMax= 1.90D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.93D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
 E= -2905.10132888488     Delta-E=       -0.000000011471 Rises=F Damp=F
 DIIS: error= 9.88D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10132888488     IErMin=16 ErrMin= 9.88D-07
 ErrMax= 9.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 1.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-05 0.536D-03-0.116D-02-0.701D-02-0.612D-02 0.218D-01
 Coeff-Com:  0.462D-01-0.992D-02-0.804D-01-0.232D-01 0.240D+00 0.309D+00
 Coeff-Com: -0.445D+00-0.575D+00 0.255D+00 0.127D+01
 Coeff:     -0.715D-05 0.536D-03-0.116D-02-0.701D-02-0.612D-02 0.218D-01
 Coeff:      0.462D-01-0.992D-02-0.804D-01-0.232D-01 0.240D+00 0.309D+00
 Coeff:     -0.445D+00-0.575D+00 0.255D+00 0.127D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.49D-07 MaxDP=7.47D-05 DE=-1.15D-08 OVMax= 9.73D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.40D-07    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00
 E= -2905.10132888693     Delta-E=       -0.000000002046 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10132888693     IErMin=17 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 3.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-04 0.611D-03-0.686D-03-0.523D-02-0.708D-02 0.520D-02
 Coeff-Com:  0.276D-01 0.154D-01-0.440D-01-0.422D-01 0.712D-01 0.233D+00
 Coeff-Com:  0.545D-01-0.372D+00-0.209D+00 0.367D+00 0.906D+00
 Coeff:     -0.253D-04 0.611D-03-0.686D-03-0.523D-02-0.708D-02 0.520D-02
 Coeff:      0.276D-01 0.154D-01-0.440D-01-0.422D-01 0.712D-01 0.233D+00
 Coeff:      0.545D-01-0.372D+00-0.209D+00 0.367D+00 0.906D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.66D-05 DE=-2.05D-09 OVMax= 1.88D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.92D-08    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.35D+00
 E= -2905.10132888705     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10132888705     IErMin=18 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-12 BMatP= 6.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05-0.265D-04 0.114D-03 0.687D-03 0.843D-04-0.273D-02
 Coeff-Com: -0.578D-02 0.435D-02 0.862D-02-0.764D-03-0.343D-01-0.263D-01
 Coeff-Com:  0.878D-01 0.653D-01-0.795D-01-0.209D+00 0.109D+00 0.108D+01
 Coeff:     -0.149D-05-0.265D-04 0.114D-03 0.687D-03 0.843D-04-0.273D-02
 Coeff:     -0.578D-02 0.435D-02 0.862D-02-0.764D-03-0.343D-01-0.263D-01
 Coeff:      0.878D-01 0.653D-01-0.795D-01-0.209D+00 0.109D+00 0.108D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=5.27D-06 DE=-1.22D-10 OVMax= 4.42D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.49D+00  1.31D+00
 E= -2905.10132888714     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 8.96D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10132888714     IErMin=19 ErrMin= 8.96D-08
 ErrMax= 8.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 9.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-05-0.877D-04 0.118D-03 0.824D-03 0.110D-02-0.154D-02
 Coeff-Com: -0.440D-02-0.149D-02 0.763D-02 0.544D-02-0.159D-01-0.390D-01
 Coeff-Com:  0.645D-02 0.622D-01 0.200D-01-0.798D-01-0.109D+00 0.163D+00
 Coeff-Com:  0.984D+00
 Coeff:      0.305D-05-0.877D-04 0.118D-03 0.824D-03 0.110D-02-0.154D-02
 Coeff:     -0.440D-02-0.149D-02 0.763D-02 0.544D-02-0.159D-01-0.390D-01
 Coeff:      0.645D-02 0.622D-01 0.200D-01-0.798D-01-0.109D+00 0.163D+00
 Coeff:      0.984D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.69D-09 MaxDP=1.48D-06 DE=-8.91D-11 OVMax= 1.35D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.03D+00  1.08D+00  1.11D+00  1.11D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  2.06D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.50D+00  1.31D+00  9.92D-01
 E= -2905.10132888700     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 8.10D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10132888714     IErMin=20 ErrMin= 8.10D-08
 ErrMax= 8.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 2.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.585D-07 0.170D-04-0.377D-04-0.246D-03-0.177D-03 0.818D-03
 Coeff-Com:  0.174D-02-0.685D-03-0.285D-02-0.586D-03 0.915D-02 0.110D-01
 Coeff-Com: -0.188D-01-0.225D-01 0.133D-01 0.551D-01-0.652D-02-0.257D+00
 Coeff-Com: -0.162D+00 0.138D+01
 Coeff:     -0.585D-07 0.170D-04-0.377D-04-0.246D-03-0.177D-03 0.818D-03
 Coeff:      0.174D-02-0.685D-03-0.285D-02-0.586D-03 0.915D-02 0.110D-01
 Coeff:     -0.188D-01-0.225D-01 0.133D-01 0.551D-01-0.652D-02-0.257D+00
 Coeff:     -0.162D+00 0.138D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.70D-09 MaxDP=4.11D-07 DE= 1.36D-10 OVMax= 1.50D-06

 Error on total polarization charges =  0.01635
 SCF Done:  E(UBHandHLYP) =  -2905.10132889     A.U. after   20 cycles
            NFock= 20  Conv=0.47D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900696898687D+03 PE=-1.118733912920D+04 EE= 3.225130863443D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 16:07:38 2021, MaxMem=  4294967296 cpu:      9033.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.95954982D+02


 **** Warning!!: The largest beta MO coefficient is  0.95383606D+02

 Leave Link  801 at Fri Jul 30 16:07:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 16:07:40 2021, MaxMem=  4294967296 cpu:        22.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 16:07:40 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 16:22:09 2021, MaxMem=  4294967296 cpu:     13889.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.08D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 6.33D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 8.10D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-03 3.99D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.79D-05 6.91D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.50D-07 7.79D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.77D-09 6.95D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.72D-11 4.76D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.39D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.23D-15 4.00D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.80D-16 1.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   866 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 17:51:15 2021, MaxMem=  4294967296 cpu:     85506.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Fri Jul 30 17:51:33 2021, MaxMem=  4294967296 cpu:       294.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 17:51:33 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 18:01:33 2021, MaxMem=  4294967296 cpu:      9589.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.69465114D-02 3.01356756D+00 4.23675338D+00
 Polarizability= 2.47607539D+02-1.02882138D-01 2.03116522D+02
                 1.18581589D-01-1.53893707D+00 2.00184010D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000078629   -0.000085439    0.000013422
      2        6           0.000009833    0.000053709   -0.000028867
      3        6           0.000028519   -0.000017511    0.000018158
      4        1           0.000001348    0.000012217    0.000010180
      5        1           0.000000620    0.000011895    0.000005237
      6        1           0.000004295    0.000023627    0.000013784
      7        6          -0.000012356   -0.000034986   -0.000069972
      8        1          -0.000079863   -0.000066272   -0.000087144
      9        1          -0.000037062    0.000000000   -0.000025697
     10        1          -0.000011830   -0.000000692    0.000003145
     11        6           0.000070740    0.000033102    0.000130423
     12        8           0.000055938    0.000047083    0.000079374
     13        7           0.000106906   -0.000011509   -0.000065240
     14        1           0.000037542    0.000004082   -0.000001999
     15        1          -0.000043677    0.000047715    0.000010294
     16       29          -0.000151581    0.000029067   -0.000084535
     17        1          -0.000004255   -0.000009555   -0.000007485
     18        1          -0.000005826   -0.000002665    0.000008184
     19        1          -0.000000017    0.000004860    0.000006096
     20        6          -0.000012333   -0.000005959    0.000010430
     21        6           0.000007396    0.000036397    0.000006477
     22        1           0.000004760   -0.000005755   -0.000006072
     23        6           0.000006936    0.000013908   -0.000053762
     24        1           0.000011435    0.000004785    0.000028237
     25        8          -0.000023749   -0.000020518   -0.000030865
     26        6          -0.000007830    0.000009541   -0.000005612
     27        1           0.000002445   -0.000005092    0.000003470
     28        7           0.000046080    0.000045244    0.000099960
     29        6          -0.000024835   -0.000015025    0.000038310
     30        8           0.000131335   -0.000042626   -0.000060873
     31        1           0.000005572    0.000017294   -0.000000590
     32        1           0.000004210   -0.000015689    0.000001383
     33       17          -0.000008178   -0.000003204   -0.000012078
     34        1          -0.000009635   -0.000005755    0.000015765
     35        1          -0.000013168    0.000002342    0.000007018
     36        8           0.000011273   -0.000001977    0.000000962
     37        1          -0.000016311    0.000010452    0.000006751
     38        1           0.000013739    0.000004584   -0.000004730
     39        1           0.000031091   -0.000052913    0.000021291
     40        1          -0.000050878   -0.000008762    0.000007166
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000151581 RMS     0.000039894
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 18:01:33 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000331693 RMS     0.000048960
 Search for a local minimum.
 Step number  17 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48960D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.72D-05 DEPred=-5.88D-05 R= 8.03D-01
 TightC=F SS=  1.41D+00  RLast= 2.44D-01 DXNew= 6.3067D-01 7.3082D-01
 Trust test= 8.03D-01 RLast= 2.44D-01 DXMaxT set to 6.31D-01
 ITU=  1  0 -1  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00052   0.00088   0.00138   0.00191   0.00201
     Eigenvalues ---    0.00215   0.00236   0.00278   0.00317   0.00338
     Eigenvalues ---    0.00656   0.00798   0.00857   0.01088   0.01177
     Eigenvalues ---    0.01564   0.01690   0.01991   0.02011   0.02563
     Eigenvalues ---    0.02941   0.03067   0.03489   0.03530   0.03838
     Eigenvalues ---    0.03867   0.04097   0.04251   0.04500   0.04582
     Eigenvalues ---    0.04607   0.04711   0.04721   0.04770   0.04794
     Eigenvalues ---    0.04814   0.04860   0.04889   0.04906   0.04923
     Eigenvalues ---    0.05025   0.05060   0.05082   0.05196   0.05407
     Eigenvalues ---    0.05653   0.05783   0.05836   0.06390   0.07905
     Eigenvalues ---    0.08141   0.09338   0.09401   0.12665   0.12681
     Eigenvalues ---    0.12864   0.13018   0.13179   0.13708   0.13971
     Eigenvalues ---    0.14394   0.14542   0.15195   0.15268   0.15726
     Eigenvalues ---    0.15857   0.16148   0.16204   0.17671   0.17752
     Eigenvalues ---    0.18823   0.19374   0.19463   0.19541   0.21250
     Eigenvalues ---    0.21384   0.23817   0.24741   0.27505   0.27663
     Eigenvalues ---    0.30522   0.30597   0.31390   0.31653   0.31911
     Eigenvalues ---    0.32179   0.34111   0.34362   0.34966   0.35012
     Eigenvalues ---    0.35016   0.35030   0.35191   0.35194   0.35308
     Eigenvalues ---    0.35326   0.35528   0.35662   0.36070   0.36142
     Eigenvalues ---    0.36189   0.36226   0.36966   0.37186   0.46731
     Eigenvalues ---    0.46932   0.47751   0.47835   0.49918   0.50375
     Eigenvalues ---    0.54989   0.55021   0.80507   0.81368
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15
 RFO step:  Lambda=-2.31692470D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.36D-04 SmlDif=  1.00D-05
 RMS Error=  0.2841348525D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85452    0.14852   -0.00304
 Iteration  1 RMS(Cart)=  0.01787596 RMS(Int)=  0.00007991
 Iteration  2 RMS(Cart)=  0.00016937 RMS(Int)=  0.00002021
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002021
 ITry= 1 IFail=0 DXMaxC= 6.48D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91832   0.00018  -0.00015  -0.00027  -0.00041   2.91790
    R2        2.85296   0.00015  -0.00006   0.00063   0.00064   2.85359
    R3        2.78945   0.00008  -0.00018   0.00010  -0.00006   2.78939
    R4        2.05205   0.00000   0.00011   0.00006   0.00017   2.05222
    R5        2.88063  -0.00002   0.00007   0.00001   0.00009   2.88072
    R6        2.88314   0.00002   0.00000  -0.00010  -0.00010   2.88304
    R7        2.05568  -0.00001   0.00001  -0.00003  -0.00002   2.05566
    R8        2.05224  -0.00001   0.00003  -0.00003   0.00000   2.05224
    R9        2.05077   0.00000   0.00000   0.00000  -0.00001   2.05076
   R10        2.04729   0.00002  -0.00001  -0.00003  -0.00004   2.04725
   R11        2.05310  -0.00003   0.00002  -0.00007  -0.00005   2.05305
   R12        2.05371  -0.00001  -0.00004  -0.00002  -0.00006   2.05365
   R13        2.04954   0.00001   0.00001   0.00001   0.00002   2.04956
   R14        2.29881   0.00003  -0.00004   0.00011   0.00010   2.29891
   R15        2.45021   0.00001  -0.00003  -0.00004  -0.00006   2.45015
   R16        3.81129   0.00003  -0.00029   0.00104   0.00072   3.81201
   R17        1.90408   0.00000  -0.00002   0.00002   0.00000   1.90408
   R18        1.90802   0.00001   0.00002   0.00002   0.00004   1.90806
   R19        3.88443   0.00002  -0.00022   0.00089   0.00062   3.88505
   R20        3.87290   0.00000   0.00017   0.00009   0.00031   3.87321
   R21        3.82619   0.00004  -0.00070   0.00326   0.00259   3.82878
   R22        4.62775   0.00001   0.00173  -0.00665  -0.00492   4.62284
   R23        2.05558   0.00001  -0.00007   0.00011   0.00003   2.05561
   R24        2.05228   0.00001   0.00001  -0.00001   0.00001   2.05229
   R25        2.04716   0.00001  -0.00004   0.00007   0.00002   2.04718
   R26        2.88091   0.00000   0.00007  -0.00008  -0.00001   2.88090
   R27        2.05076   0.00000   0.00000   0.00000   0.00000   2.05076
   R28        2.88287   0.00003   0.00014  -0.00007   0.00007   2.88294
   R29        2.91659   0.00001  -0.00031   0.00046   0.00015   2.91674
   R30        2.05339   0.00000  -0.00005   0.00009   0.00004   2.05343
   R31        2.05327  -0.00003   0.00002  -0.00006  -0.00005   2.05323
   R32        2.04959   0.00000   0.00002  -0.00003   0.00000   2.04959
   R33        2.45047  -0.00003  -0.00002   0.00012   0.00009   2.45057
   R34        1.81687   0.00001   0.00001  -0.00001   0.00000   1.81688
   R35        2.78868   0.00000  -0.00040   0.00026  -0.00016   2.78851
   R36        2.85456  -0.00004   0.00011  -0.00044  -0.00040   2.85416
   R37        2.05300  -0.00001   0.00016  -0.00021  -0.00005   2.05295
   R38        1.90893  -0.00003   0.00005  -0.00013  -0.00009   1.90884
   R39        1.90403   0.00002   0.00007  -0.00004   0.00003   1.90406
   R40        2.29857  -0.00003   0.00013  -0.00037  -0.00027   2.29830
   R41        1.81690   0.00000   0.00001   0.00000   0.00000   1.81690
    A1        2.00864   0.00017   0.00079   0.00140   0.00219   2.01083
    A2        1.96319   0.00002   0.00029   0.00008   0.00036   1.96355
    A3        1.89276  -0.00010  -0.00021  -0.00023  -0.00044   1.89233
    A4        1.87383  -0.00010  -0.00020  -0.00003  -0.00021   1.87361
    A5        1.83444  -0.00005  -0.00042  -0.00091  -0.00134   1.83310
    A6        1.88321   0.00005  -0.00037  -0.00049  -0.00085   1.88235
    A7        1.97219  -0.00021  -0.00016   0.00011  -0.00005   1.97214
    A8        1.96347   0.00033   0.00042   0.00062   0.00104   1.96451
    A9        1.80993  -0.00003  -0.00014  -0.00022  -0.00035   1.80958
   A10        1.94945  -0.00007   0.00008  -0.00024  -0.00016   1.94928
   A11        1.86869   0.00009  -0.00006  -0.00010  -0.00016   1.86853
   A12        1.89032  -0.00011  -0.00020  -0.00022  -0.00042   1.88990
   A13        1.94278   0.00001  -0.00005   0.00005   0.00000   1.94277
   A14        1.90581   0.00000   0.00006  -0.00007  -0.00001   1.90580
   A15        1.95371  -0.00001   0.00003   0.00003   0.00006   1.95377
   A16        1.88269   0.00001  -0.00005   0.00005   0.00000   1.88269
   A17        1.89176   0.00000  -0.00002  -0.00003  -0.00005   1.89171
   A18        1.88488   0.00000   0.00004  -0.00003   0.00001   1.88489
   A19        1.96796   0.00001   0.00000   0.00025   0.00024   1.96820
   A20        1.94060   0.00004   0.00016   0.00036   0.00052   1.94112
   A21        1.91518  -0.00002  -0.00018  -0.00022  -0.00041   1.91478
   A22        1.88367   0.00003   0.00013   0.00032   0.00045   1.88412
   A23        1.87535  -0.00003  -0.00017  -0.00068  -0.00085   1.87451
   A24        1.87771  -0.00002   0.00005  -0.00005   0.00000   1.87771
   A25        2.13803   0.00004  -0.00023  -0.00005  -0.00025   2.13778
   A26        2.01353  -0.00005   0.00023   0.00010   0.00032   2.01385
   A27        2.13121   0.00001   0.00000  -0.00008  -0.00010   2.13111
   A28        2.02470  -0.00001   0.00007  -0.00037  -0.00039   2.02430
   A29        1.91019   0.00001  -0.00018   0.00022   0.00007   1.91026
   A30        1.92357  -0.00004   0.00010  -0.00016  -0.00005   1.92352
   A31        1.97168   0.00006  -0.00019  -0.00066  -0.00094   1.97074
   A32        1.85353   0.00002  -0.00001   0.00015   0.00013   1.85367
   A33        1.98505  -0.00008   0.00012   0.00030   0.00045   1.98550
   A34        1.81351   0.00004   0.00020   0.00019   0.00041   1.81392
   A35        1.40622   0.00000  -0.00016  -0.00009  -0.00016   1.40606
   A36        2.84686  -0.00006   0.00428  -0.00786  -0.00356   2.84330
   A37        1.59389  -0.00001   0.00083  -0.00145  -0.00066   1.59323
   A38        1.75669   0.00002  -0.00134   0.00106  -0.00029   1.75639
   A39        1.78351   0.00000   0.00093  -0.00267  -0.00171   1.78180
   A40        2.78989  -0.00003  -0.00006  -0.00798  -0.00805   2.78184
   A41        1.70725   0.00001  -0.00008   0.00393   0.00386   1.71111
   A42        1.40503  -0.00003  -0.00008  -0.00097  -0.00115   1.40389
   A43        1.66682   0.00004  -0.00320   0.00726   0.00404   1.67086
   A44        1.77704   0.00002   0.00021   0.00433   0.00454   1.78158
   A45        1.89171   0.00000   0.00004  -0.00010  -0.00006   1.89164
   A46        1.94265  -0.00001  -0.00007   0.00003  -0.00004   1.94261
   A47        1.88255   0.00000  -0.00004   0.00009   0.00005   1.88260
   A48        1.95379   0.00000   0.00011  -0.00016  -0.00004   1.95374
   A49        1.88496   0.00000  -0.00001   0.00002   0.00002   1.88498
   A50        1.90597   0.00001  -0.00003   0.00012   0.00009   1.90606
   A51        1.86839   0.00001  -0.00015   0.00030   0.00014   1.86854
   A52        1.88918  -0.00001   0.00012  -0.00011   0.00001   1.88919
   A53        1.80959   0.00000   0.00009  -0.00022  -0.00013   1.80946
   A54        1.94915   0.00000  -0.00002   0.00004   0.00001   1.94917
   A55        1.97270  -0.00005   0.00009  -0.00037  -0.00029   1.97242
   A56        1.96484   0.00005  -0.00011   0.00036   0.00025   1.96509
   A57        1.94182  -0.00001  -0.00010   0.00011   0.00001   1.94184
   A58        1.96837   0.00001   0.00027  -0.00014   0.00013   1.96850
   A59        1.91476  -0.00001   0.00009  -0.00024  -0.00015   1.91461
   A60        1.88486  -0.00001  -0.00008   0.00008   0.00000   1.88486
   A61        1.87791   0.00000   0.00009  -0.00016  -0.00007   1.87784
   A62        1.87263   0.00001  -0.00029   0.00035   0.00006   1.87269
   A63        1.93065   0.00001   0.00003   0.00005   0.00008   1.93073
   A64        1.96429   0.00006   0.00051  -0.00069  -0.00016   1.96412
   A65        2.01613  -0.00003   0.00050  -0.00124  -0.00073   2.01540
   A66        1.89344  -0.00001   0.00000  -0.00018  -0.00019   1.89325
   A67        1.87242  -0.00001  -0.00023   0.00006  -0.00019   1.87223
   A68        1.87897  -0.00003  -0.00038   0.00103   0.00066   1.87963
   A69        1.82967   0.00001  -0.00053   0.00131   0.00079   1.83046
   A70        1.97004   0.00002  -0.00025   0.00128   0.00111   1.97115
   A71        1.79510   0.00002  -0.00153   0.00346   0.00191   1.79701
   A72        2.00149  -0.00003   0.00066  -0.00309  -0.00247   1.99902
   A73        1.92470  -0.00001   0.00061  -0.00092  -0.00033   1.92437
   A74        1.91020   0.00001   0.00044  -0.00008   0.00032   1.91052
   A75        1.85497   0.00000   0.00000  -0.00056  -0.00054   1.85443
   A76        2.01462  -0.00003   0.00028  -0.00060  -0.00031   2.01431
   A77        2.13161   0.00002  -0.00004   0.00026   0.00023   2.13184
   A78        2.13639   0.00001  -0.00026   0.00039   0.00010   2.13648
   A79        2.01862   0.00001   0.00014  -0.00009   0.00014   2.01876
   A80        1.93110   0.00004   0.00003   0.00008   0.00011   1.93121
    D1       -1.35180   0.00007   0.00054   0.00568   0.00622  -1.34558
    D2        0.87565   0.00007   0.00087   0.00596   0.00684   0.88249
    D3        2.91424   0.00008   0.00076   0.00588   0.00664   2.92089
    D4        2.77782   0.00005  -0.00007   0.00452   0.00444   2.78226
    D5       -1.27792   0.00005   0.00026   0.00481   0.00506  -1.27286
    D6        0.76068   0.00006   0.00015   0.00472   0.00486   0.76554
    D7        0.69642   0.00004   0.00034   0.00523   0.00557   0.70199
    D8        2.92387   0.00004   0.00067   0.00552   0.00619   2.93006
    D9       -1.32072   0.00005   0.00056   0.00543   0.00599  -1.31473
   D10       -2.27460  -0.00007  -0.00478  -0.00706  -0.01185  -2.28645
   D11        0.89738  -0.00004  -0.00468  -0.00584  -0.01051   0.88687
   D12       -0.07429   0.00000  -0.00397  -0.00596  -0.00995  -0.08424
   D13        3.09770   0.00003  -0.00387  -0.00474  -0.00861   3.08909
   D14        1.92769   0.00000  -0.00468  -0.00696  -0.01164   1.91605
   D15       -1.18351   0.00002  -0.00457  -0.00573  -0.01030  -1.19381
   D16       -1.69122   0.00009   0.00577   0.01030   0.01606  -1.67516
   D17        0.34104   0.00010   0.00571   0.01051   0.01623   0.35727
   D18        2.36100   0.00016   0.00591   0.01023   0.01613   2.37713
   D19        2.36491  -0.00006   0.00468   0.00844   0.01312   2.37803
   D20       -1.88601  -0.00006   0.00462   0.00866   0.01329  -1.87272
   D21        0.13395   0.00000   0.00482   0.00838   0.01319   0.14714
   D22        0.39574   0.00001   0.00544   0.00974   0.01517   0.41092
   D23        2.42801   0.00002   0.00538   0.00996   0.01534   2.44335
   D24       -1.83522   0.00008   0.00558   0.00968   0.01525  -1.81997
   D25       -0.91747   0.00011   0.00058   0.00331   0.00390  -0.91357
   D26       -2.99417   0.00010   0.00065   0.00326   0.00391  -2.99026
   D27        1.20279   0.00010   0.00054   0.00333   0.00387   1.20666
   D28        3.13094  -0.00011   0.00007   0.00258   0.00265   3.13359
   D29        1.05423  -0.00012   0.00014   0.00253   0.00267   1.05690
   D30       -1.03199  -0.00011   0.00003   0.00260   0.00262  -1.02937
   D31        1.06428   0.00001   0.00030   0.00305   0.00335   1.06764
   D32       -1.01242   0.00000   0.00037   0.00300   0.00336  -1.00906
   D33       -3.09864   0.00001   0.00026   0.00307   0.00332  -3.09532
   D34        0.90230   0.00011   0.00156   0.00446   0.00602   0.90832
   D35       -1.21602   0.00004   0.00127   0.00362   0.00488  -1.21113
   D36        2.99198   0.00006   0.00122   0.00360   0.00482   2.99681
   D37       -3.14145   0.00004   0.00176   0.00492   0.00668  -3.13478
   D38        1.02341  -0.00003   0.00147   0.00408   0.00554   1.02896
   D39       -1.05177  -0.00001   0.00142   0.00406   0.00548  -1.04629
   D40       -1.08775   0.00004   0.00161   0.00452   0.00613  -1.08162
   D41        3.07712  -0.00004   0.00132   0.00367   0.00499   3.08211
   D42        1.00193  -0.00002   0.00127   0.00366   0.00493   1.00687
   D43       -0.02710   0.00000   0.00100   0.00026   0.00128  -0.02582
   D44        3.08207  -0.00002   0.00089  -0.00104  -0.00014   3.08193
   D45        3.11282  -0.00002  -0.00010  -0.00161  -0.00171   3.11111
   D46        0.00149   0.00001   0.00001  -0.00040  -0.00038   0.00111
   D47        0.08371   0.00000   0.00157   0.00381   0.00538   0.08909
   D48       -1.67787   0.00000  -0.00370   0.01706   0.01340  -1.66447
   D49       -2.73418   0.00003   0.00194   0.01188   0.01384  -2.72034
   D50        1.76380   0.00001   0.00166   0.00768   0.00936   1.77316
   D51       -0.12145  -0.00001  -0.00370  -0.00693  -0.01062  -0.13207
   D52        2.72404  -0.00007   0.00085  -0.01543  -0.01455   2.70949
   D53        1.05453   0.00001  -0.00145  -0.00133  -0.00281   1.05172
   D54       -1.85933  -0.00002  -0.00233  -0.00742  -0.00974  -1.86907
   D55       -2.31263   0.00001  -0.00338  -0.00692  -0.01030  -2.32293
   D56        0.53286  -0.00005   0.00117  -0.01543  -0.01423   0.51863
   D57       -1.13665   0.00003  -0.00114  -0.00133  -0.00249  -1.13914
   D58        2.23267  -0.00001  -0.00201  -0.00742  -0.00942   2.22325
   D59        1.96318   0.00000  -0.00355  -0.00736  -0.01091   1.95227
   D60       -1.47451  -0.00006   0.00100  -0.01586  -0.01484  -1.48936
   D61        3.13916   0.00002  -0.00131  -0.00176  -0.00310   3.13606
   D62        0.22530  -0.00001  -0.00219  -0.00785  -0.01004   0.21527
   D63       -0.90382   0.00002   0.00816  -0.00733   0.00080  -0.90302
   D64       -2.97763   0.00001   0.00848  -0.00897  -0.00052  -2.97815
   D65        1.29990   0.00002   0.00912  -0.00899   0.00010   1.30000
   D66       -2.60947   0.00003   0.00216   0.00716   0.00934  -2.60012
   D67        1.59992   0.00003   0.00248   0.00553   0.00802   1.60794
   D68       -0.40574   0.00003   0.00311   0.00551   0.00865  -0.39710
   D69        0.17713   0.00000   0.00219  -0.00148   0.00072   0.17785
   D70       -1.89667  -0.00001   0.00250  -0.00311  -0.00060  -1.89727
   D71        2.38085   0.00000   0.00314  -0.00313   0.00003   2.38088
   D72        1.94161   0.00001   0.00288   0.00175   0.00465   1.94626
   D73       -0.13219   0.00000   0.00320   0.00012   0.00332  -0.12887
   D74       -2.13785   0.00001   0.00384   0.00010   0.00395  -2.13390
   D75        2.76593  -0.00005   0.00464  -0.01160  -0.00693   2.75900
   D76        1.62062  -0.00007   0.00259  -0.01664  -0.01400   1.60662
   D77       -0.11637   0.00000   0.00011  -0.00392  -0.00383  -0.12020
   D78       -1.75152  -0.00004   0.00347  -0.01056  -0.00708  -1.75860
   D79       -1.07092   0.00001  -0.00092   0.00054  -0.00038  -1.07129
   D80       -3.13584   0.00001  -0.00096   0.00048  -0.00049  -3.13633
   D81        0.91051  -0.00002  -0.00086   0.00026  -0.00059   0.90991
   D82        3.09212   0.00001  -0.00100   0.00076  -0.00024   3.09188
   D83        1.02720   0.00001  -0.00104   0.00069  -0.00035   1.02685
   D84       -1.20964  -0.00001  -0.00093   0.00048  -0.00045  -1.21010
   D85        1.00564   0.00001  -0.00104   0.00075  -0.00029   1.00535
   D86       -1.05928   0.00001  -0.00108   0.00068  -0.00040  -1.05968
   D87        2.98707  -0.00002  -0.00097   0.00047  -0.00051   2.98656
   D88       -3.08689   0.00001  -0.00013   0.00033   0.00020  -3.08670
   D89        1.07525   0.00002  -0.00015   0.00025   0.00009   1.07534
   D90       -1.01097   0.00000  -0.00002   0.00005   0.00003  -1.01094
   D91       -1.03443   0.00002  -0.00026   0.00065   0.00039  -1.03404
   D92        3.12771   0.00003  -0.00028   0.00056   0.00028   3.12799
   D93        1.04149   0.00001  -0.00015   0.00037   0.00022   1.04171
   D94        1.20659  -0.00001  -0.00025   0.00047   0.00021   1.20681
   D95       -0.91445   0.00000  -0.00028   0.00038   0.00011  -0.91434
   D96       -3.00067  -0.00002  -0.00014   0.00019   0.00004  -3.00062
   D97       -0.76644   0.00002   0.00026  -0.00119  -0.00094  -0.76738
   D98       -2.92508   0.00000  -0.00027   0.00033   0.00006  -2.92502
   D99        1.31081   0.00001   0.00010  -0.00044  -0.00035   1.31046
   D100      -2.78327   0.00003   0.00035  -0.00124  -0.00090  -2.78416
   D101       1.34127   0.00001  -0.00018   0.00028   0.00010   1.34138
   D102      -0.70601   0.00002   0.00019  -0.00049  -0.00031  -0.70632
   D103       1.27127   0.00003   0.00041  -0.00128  -0.00088   1.27039
   D104      -0.88738   0.00001  -0.00013   0.00024   0.00012  -0.88726
   D105      -2.93467   0.00003   0.00024  -0.00053  -0.00029  -2.93496
   D106      -3.10495   0.00001   0.00092  -0.00175  -0.00084  -3.10579
   D107       0.00095  -0.00001   0.00021  -0.00034  -0.00012   0.00082
   D108      -2.43642   0.00000  -0.00446   0.00739   0.00292  -2.43350
   D109      -0.43962   0.00003  -0.00612   0.01186   0.00575  -0.43387
   D110       1.59504   0.00002  -0.00550   0.01060   0.00509   1.60014
   D111      -0.19992   0.00001  -0.00361   0.00533   0.00170  -0.19822
   D112       1.79688   0.00003  -0.00528   0.00980   0.00453   1.80141
   D113      -2.45164   0.00002  -0.00466   0.00854   0.00387  -2.44777
   D114       1.76109   0.00000  -0.00451   0.00735   0.00283   1.76391
   D115      -2.52530   0.00003  -0.00617   0.01182   0.00566  -2.51964
   D116      -0.49064   0.00002  -0.00555   0.01056   0.00500  -0.48564
   D117      -0.85343   0.00003   0.00432  -0.01010  -0.00578  -0.85921
   D118       2.32397   0.00004   0.00502  -0.01151  -0.00650   2.31747
   D119      -3.05955  -0.00002   0.00346  -0.00832  -0.00486  -3.06441
   D120       0.11784  -0.00001   0.00416  -0.00973  -0.00558   0.11226
   D121       1.22929   0.00000   0.00423  -0.01012  -0.00589   1.22340
   D122      -1.87650   0.00002   0.00493  -0.01153  -0.00661  -1.88311
   D123      -3.07456   0.00002  -0.00177   0.00747   0.00572  -3.06884
   D124       0.02885   0.00001  -0.00251   0.00896   0.00648   0.03533
         Item               Value     Threshold  Converged?
 Maximum Force            0.000332     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.064804     0.001800     NO 
 RMS     Displacement     0.017879     0.001200     NO 
 Predicted change in Energy=-9.803167D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 18:01:33 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.903564   -0.981629    0.264311
      2          6           0       -4.181102   -0.809632   -0.585701
      3          6           0       -5.461971   -0.970845    0.224984
      4          1           0       -5.459380   -1.900441    0.786443
      5          1           0       -6.311290   -0.991991   -0.450226
      6          1           0       -5.607034   -0.152385    0.919781
      7          6           0       -4.180644    0.488728   -1.386849
      8          1           0       -3.277747    0.618323   -1.977023
      9          1           0       -4.282018    1.352785   -0.735585
     10          1           0       -5.020464    0.495346   -2.073126
     11          6           0       -2.541249    0.202925    1.127925
     12          8           0       -1.420664    0.675874    1.151559
     13          7           0       -1.719675   -1.307720   -0.554769
     14          1           0       -1.582435   -2.305885   -0.563643
     15          1           0       -1.874165   -1.035944   -1.514858
     16         29           0       -0.047538   -0.246546   -0.002945
     17          1           0        3.807876   -2.167000   -1.378734
     18          1           0        5.042954   -2.712257    0.691027
     19          1           0        5.475841   -1.018320    0.886722
     20          6           0        5.205186   -1.777368    0.162719
     21          6           0        3.977168   -1.379084   -0.648119
     22          1           0        4.427560    0.742900   -0.716413
     23          6           0        4.198461   -0.070174   -1.399920
     24          1           0        3.338303    0.223898   -1.995048
     25          8           0        3.521673    0.103512    1.848457
     26          6           0        2.679257   -1.370985    0.187144
     27          1           0        6.046655   -1.915914   -0.508417
     28          7           0        1.467583   -1.466001   -0.649676
     29          6           0        2.501613   -0.180854    1.099951
     30          8           0        1.461146    0.446168    1.158567
     31          1           0        3.323397    0.849215    2.422041
     32          1           0        5.038725   -0.175350   -2.077596
     33         17           0        0.034899    1.279617   -1.913027
     34          1           0       -4.139002   -1.642006   -1.284776
     35          1           0       -3.062213   -1.799756    0.960639
     36          8           0       -3.498399    0.661116    1.872910
     37          1           0       -3.187322    1.393961    2.411966
     38          1           0        2.691071   -2.231610    0.850014
     39          1           0        1.656483   -1.119047   -1.579340
     40          1           0        1.208772   -2.433834   -0.757098
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544088   0.000000
     3  C    2.558733   1.524410   0.000000
     4  H    2.765689   2.169478   1.085998   0.000000
     5  H    3.481849   2.142268   1.085218   1.755102   0.000000
     6  H    2.902764   2.175255   1.083357   1.759341   1.754376
     7  C    2.553275   1.525640   2.523917   3.473686   2.758522
     8  H    2.779107   2.188809   3.484986   4.329023   3.758538
     9  H    2.889536   2.169954   2.777452   3.779713   3.114057
    10  H    3.482288   2.149402   2.761513   3.756272   2.551903
    11  C    1.510056   2.578935   3.274700   3.613343   4.258121
    12  O    2.394476   3.583967   4.461209   4.804366   5.409780
    13  N    1.476083   2.511508   3.837484   4.016909   4.603645
    14  H    2.045615   2.998721   4.177926   4.125266   4.909303
    15  H    2.056223   2.497300   3.987937   4.347080   4.563272
    16  Cu   2.961191   4.212246   5.467416   5.713714   6.323791
    17  H    7.010572   8.142181   9.483289   9.520561  10.229384
    18  H    8.143974   9.504380  10.658479  10.534096  11.540392
    19  H    8.402569   9.770779  10.957914  10.971201  11.862740
    20  C    8.148333   9.465677  10.697785  10.683498  11.559487
    21  C    6.952335   8.178358   9.488220   9.559195  10.297639
    22  H    7.594814   8.748515  10.080971  10.343956  10.881343
    23  C    7.351134   8.451440   9.837453  10.069953  10.592759
    24  H    6.746770   7.719838   9.154277   9.468301   9.847818
    25  O    6.706020   8.129680   9.192158   9.262991  10.157324
    26  C    5.596913   6.926538   8.151143   8.177829   9.021076
    27  H    9.031966  10.287704  11.570632  11.578677  12.392572
    28  N    4.491871   5.687051   7.002066   7.087594   7.795853
    29  C    5.527700   6.920655   8.050362   8.150624   8.984890
    30  O    4.678567   6.037754   7.128047   7.317016   8.066429
    31  H    6.839798   8.253230   9.237011   9.347351  10.220918
    32  H    8.319529   9.361265  10.779578  11.017661  11.495133
    33  Cl   4.299837   4.888908   6.312785   6.898333   6.897398
    34  H    2.088558   1.087807   2.116620   2.469845   2.416160
    35  H    1.085990   2.150215   2.643317   2.405596   3.633116
    36  O    2.374874   2.945157   3.038844   3.404031   4.005256
    37  H    3.215022   3.850900   3.943250   4.319451   4.862518
    38  H    5.762416   7.163105   8.273590   8.157424   9.179858
    39  H    4.920565   5.929625   7.345062   7.539431   8.048382
    40  H    4.479227   5.631886   6.899538   6.865222   7.663186
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786783   0.000000
     8  H    3.796189   1.086427   0.000000
     9  H    2.600278   1.086746   1.757602   0.000000
    10  H    3.117871   1.084582   1.749692   1.752005   0.000000
    11  C    3.093317   3.015524   3.218025   2.797343   4.059402
    12  O    4.273807   3.754468   3.638694   3.493833   4.836295
    13  N    4.315166   3.158473   2.856578   3.698186   4.056065
    14  H    4.799532   3.903616   3.663703   4.550075   4.684600
    15  H    4.543397   2.767825   2.218161   3.480093   3.543404
    16  Cu   5.636336   4.420224   3.883198   4.585350   5.437466
    17  H    9.898605   8.418397   7.636886   8.845841   9.247154
    18  H   10.955708   9.981916   9.351220  10.272044  10.917951
    19  H   11.116702  10.034342   9.354407  10.172012  11.010191
    20  C   10.959827   9.779067   9.070721  10.030545  10.711122
    21  C    9.788771   8.401448   7.641296   8.699707   9.300619
    22  H   10.206457   8.638013   7.808740   8.730926   9.548147
    23  C   10.076483   8.397734   7.529991   8.624655   9.260756
    24  H    9.415778   7.548152   6.627821   7.805762   8.363538
    25  O    9.179390   8.363090   7.818659   8.314778   9.407467
    26  C    8.407399   7.279713   6.642805   7.531912   8.238793
    27  H   11.872585  10.542846   9.773619  10.835935  11.434317
    28  N    7.364712   6.022196   5.350178   6.403970   6.925882
    29  C    8.110699   7.161359   6.596018   7.192975   8.191905
    30  O    7.097496   6.189567   5.684951   6.115038   7.242757
    31  H    9.111125   8.423077   7.936005   8.250244   9.484291
    32  H   11.059701   9.269029   8.354863   9.540044  10.081524
    33  Cl   6.473549   4.321246   3.378613   4.475209   5.118340
    34  H    3.038776   2.133584   2.515960   3.048087   2.442692
    35  H    3.031768   3.463921   3.810960   3.782012   4.278548
    36  O    2.452872   3.334847   3.856488   2.810109   4.232654
    37  H    3.236171   4.029532   4.457916   3.332736   4.927877
    38  H    8.554917   7.721675   7.193125   7.999124   8.686128
    39  H    7.742011   6.057561   5.246259   6.487501   6.887068
    40  H    7.380524   6.163096   5.561720   6.669911   7.008238
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216532   0.000000
    13  N    2.405928   2.633555   0.000000
    14  H    3.174090   3.443686   1.007594   0.000000
    15  H    2.994010   3.200901   1.009702   1.613278   0.000000
    16  Cu   2.774794   2.017229   2.055880   2.628910   2.499119
    17  H    7.225736   6.466989   5.654299   5.453358   5.795119
    18  H    8.136910   7.312311   7.018397   6.755377   7.451342
    19  H    8.113159   7.106491   7.344188   7.319880   7.732431
    20  C    8.053597   7.134289   6.977754   6.846804   7.313083
    21  C    6.938792   6.049652   5.698055   5.636956   5.925122
    22  H    7.228932   6.139670   6.482259   6.740807   6.596480
    23  C    7.203352   6.216205   6.104927   6.254320   6.150017
    24  H    6.657516   5.723040   5.477536   5.715102   5.384014
    25  O    6.106395   5.023938   5.936228   6.138023   6.459513
    26  C    5.533167   4.682849   4.461506   4.427159   4.872649
    27  H    8.995509   8.076741   7.790246   7.639250   8.032849
    28  N    4.692111   4.021697   3.192597   3.164714   3.478615
    29  C    5.057521   4.015085   4.671959   4.895176   5.168736
    30  O    4.009896   2.890959   4.016126   4.450077   4.524175
    31  H    6.040406   4.914294   6.240701   6.552568   6.787315
    32  H    8.238596   7.271570   7.019775   7.118356   6.988945
    33  Cl   4.128340   3.445991   3.408476   4.158417   3.027357
    34  H    3.431867   4.324079   2.549078   2.738030   2.355788
    35  H    2.076083   2.976555   2.083499   2.183883   2.850079
    36  O    1.296564   2.199442   3.596359   4.290780   4.122513
    37  H    1.866745   2.285903   4.272538   5.011862   4.800912
    38  H    5.777661   5.044875   4.720347   4.501866   5.278600
    39  H    5.166996   4.488696   3.533240   3.595944   3.532215
    40  H    4.956658   4.497465   3.144021   2.800826   3.468832
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.521632   0.000000
    18  H    5.698636   2.471160   0.000000
    19  H    5.647554   3.038727   1.759293   0.000000
    20  C    5.473753   2.116687   1.086024   1.083323   0.000000
    21  C    4.230503   1.087781   2.169462   2.175295   1.524505
    22  H    4.638378   3.047982   3.781231   2.602082   2.780166
    23  C    4.473384   2.132998   3.473590   2.785572   2.523855
    24  H    3.956478   2.513311   4.329185   3.796942   3.485150
    25  O    4.036025   3.956247   3.403306   2.449942   3.035397
    26  C    2.955657   2.087916   2.764051   2.904250   2.558527
    27  H    6.338887   2.415083   1.755063   1.754399   1.085214
    28  N    2.049615   2.549490   4.016706   4.315909   3.837527
    29  C    2.778285   3.434381   3.610212   3.097232   3.276669
    30  O    2.026102   4.332861   4.798291   4.282103   4.466952
    31  H    4.294701   4.876285   4.317101   3.236959   3.942664
    32  H    5.493571   2.443371   3.755155   3.112691   2.759199
    33  Cl   2.446300   5.138092   6.913521   6.536280   6.354977
    34  H    4.508933   7.964755   9.452913   9.876720   9.456607
    35  H    3.525510   7.266750   8.160826   8.574058   8.305845
    36  O    4.031267   8.482516   9.259115   9.183139   9.199094
    37  H    4.287341   8.716802   9.357356   9.121177   9.249358
    38  H    3.488266   2.493741   2.405754   3.037822   2.645653
    39  H    2.479913   2.401445   4.377336   4.547428   4.007673
    40  H    2.632734   2.685699   4.107985   4.786826   4.153112
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170331   0.000000
    23  C    1.525589   1.086628   0.000000
    24  H    2.189045   1.758053   1.086521   0.000000
    25  O    2.939125   2.794281   3.322674   3.849759   0.000000
    26  C    1.543471   2.888164   2.553206   2.782077   2.375661
    27  H    2.142541   3.119940   2.759955   3.758196   4.001059
    28  N    2.511090   3.693936   3.157356   2.857513   3.594902
    29  C    2.582395   2.803885   3.023392   3.231546   1.296783
    30  O    3.595278   3.521820   3.782243   3.676739   2.199803
    31  H    3.849495   3.328719   4.027207   4.461156   0.961449
    32  H    2.149252   1.752006   1.084597   1.748613   4.218187
    33  Cl   4.920383   4.584258   4.406866   3.468969   5.262088
    34  H    8.145347   8.910489   8.485117   7.739262   8.458719
    35  H    7.233115   8.085438   7.828223   7.334703   6.910731
    36  O    8.148748   8.338591   8.395704   7.867194   7.042224
    37  H    8.269450   8.258151   8.439429   7.960816   6.855174
    38  H    2.150639   3.783755   3.465001   3.813503   2.671999
    39  H    2.514034   3.448240   2.755717   2.191993   4.089422
    40  H    2.964522   4.522599   3.865016   3.623667   4.310052
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481397   0.000000
    28  N    1.475618   4.603290   0.000000
    29  C    1.510359   4.261995   2.404582   0.000000
    30  O    2.393638   5.420809   2.631763   1.216209   0.000000
    31  H    3.215426   4.863091   4.270798   1.866626   2.286218
    32  H    3.482194   2.551040   4.056820   4.066174   4.863960
    33  Cl   4.292905   6.951659   3.344705   4.158808   3.487622
    34  H    6.980591  10.218874   5.645186   7.205530   6.456939
    35  H    5.809184   9.227302   4.819082   5.796241   5.054120
    36  O    6.718234  10.169555   5.962301   6.107906   5.015333
    37  H    6.856493  10.234757   6.262680   6.046934   4.906890
    38  H    1.086376   3.633861   2.081383   2.074599   2.962840
    39  H    2.056697   4.588625   1.010116   2.961933   3.159777
    40  H    2.045377   4.871879   1.007583   3.193115   3.468123
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.923293   0.000000
    33  Cl   5.458230   5.213664   0.000000
    34  H    8.696786   9.327932   5.133423   0.000000
    35  H    7.066029   8.803111   5.228058   2.495245   0.000000
    36  O    6.846446   9.443974   5.215367   3.960520   2.660524
    37  H    6.533477   9.501934   5.394566   4.877365   3.510246
    38  H    3.516047   4.279087   5.197919   7.180172   5.770530
    39  H    4.760641   3.546602   2.914528   5.826483   5.401940
    40  H    5.035571   4.638212   4.062495   5.431770   4.646933
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961463   0.000000
    38  H    6.908235   7.080958   0.000000
    39  H    6.454441   6.760782   2.865298   0.000000
    40  H    6.217162   6.634803   2.195658   1.614061   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.800939    0.342360    0.885740
      2          6           0       -4.082252   -0.519024    0.864220
      3          6           0       -5.353114    0.298895    1.063578
      4          1           0       -5.286707    0.921451    1.950937
      5          1           0       -6.194443   -0.374538    1.191456
      6          1           0       -5.561403    0.937024    0.213243
      7          6           0       -4.170829   -1.405463   -0.374311
      8          1           0       -3.276024   -2.001764   -0.529468
      9          1           0       -4.338575   -0.813768   -1.270288
     10          1           0       -5.004625   -2.091787   -0.274013
     11          6           0       -2.530759    1.125062   -0.377054
     12          8           0       -1.447540    1.118451   -0.930715
     13          7           0       -1.591456   -0.451378    1.178914
     14          1           0       -1.382233   -0.393084    2.162822
     15          1           0       -1.759231   -1.427746    0.983833
     16         29           0       -0.004040    0.030307   -0.035470
     17          1           0        3.988844   -1.208273    1.687306
     18          1           0        5.247233    0.895092    2.001865
     19          1           0        5.555072    0.977305    0.271666
     20          6           0        5.344622    0.305481    1.095045
     21          6           0        4.096066   -0.531929    0.842126
     22          1           0        4.392012   -0.741799   -1.297665
     23          6           0        4.226668   -1.369537   -0.426249
     24          1           0        3.351201   -1.984229   -0.616612
     25          8           0        3.518827    1.858941   -0.766908
     26          6           0        2.795792    0.299131    0.872597
     27          1           0        6.198087   -0.353696    1.216593
     28          7           0        1.599425   -0.531088    1.111116
     29          6           0        2.526730    1.129801   -0.359790
     30          8           0        1.443239    1.144799   -0.912046
     31          1           0        3.263492    2.380938   -1.532877
     32          1           0        5.076554   -2.037480   -0.337383
     33         17           0       -0.020435   -1.977736   -1.432566
     34          1           0       -3.975619   -1.160628    1.736170
     35          1           0       -2.904261    1.091784    1.664883
     36          8           0       -3.523209    1.836320   -0.813212
     37          1           0       -3.269393    2.325427   -1.601098
     38          1           0        2.865770    1.018257    1.683876
     39          1           0        1.768498   -1.481673    0.814235
     40          1           0        1.412062   -0.573698    2.100208
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7291871      0.1660560      0.1579463
 Leave Link  202 at Fri Jul 30 18:01:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2155.6860698516 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2756
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    367.418 Ang**2
 GePol: Cavity volume                                =    401.517 Ang**3
 Leave Link  301 at Fri Jul 30 18:01:33 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.03D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   585   585   585   585   585 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 18:01:34 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 18:01:34 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.005600    0.000038    0.000086 Ang=   0.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75439344741    
 Leave Link  401 at Fri Jul 30 18:01:40 2021, MaxMem=  4294967296 cpu:        85.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22786608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.33D-15 for    518.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.58D-15 for   2187    990.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    159.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.06D-11 for   2497   2456.
 E= -2905.10041799867    
 DIIS: error= 6.27D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10041799867     IErMin= 1 ErrMin= 6.27D-04
 ErrMax= 6.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-03 BMatP= 2.47D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=5.13D-04 MaxDP=1.45D-01              OVMax= 4.21D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.54D-04    CP:  9.90D-01
 E= -2905.10130862235     Delta-E=       -0.000890623686 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10130862235     IErMin= 2 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-05 BMatP= 2.47D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.105D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.111D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.17D-05 MaxDP=6.06D-03 DE=-8.91D-04 OVMax= 1.05D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.03D-05    CP:  9.90D-01  1.06D+00
 E= -2905.10133626181     Delta-E=       -0.000027639458 Rises=F Damp=F
 DIIS: error= 6.46D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10133626181     IErMin= 3 ErrMin= 6.46D-05
 ErrMax= 6.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 6.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-01 0.476D+00 0.583D+00
 Coeff:     -0.592D-01 0.476D+00 0.583D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.18D-03 DE=-2.76D-05 OVMax= 5.09D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.90D-01  1.07D+00  9.73D-01
 E= -2905.10134109635     Delta-E=       -0.000004834541 Rises=F Damp=F
 DIIS: error= 3.10D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134109635     IErMin= 4 ErrMin= 3.10D-05
 ErrMax= 3.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 2.85D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-02-0.168D-01 0.240D+00 0.781D+00
 Coeff:     -0.398D-02-0.168D-01 0.240D+00 0.781D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=5.20D-04 DE=-4.83D-06 OVMax= 2.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.91D-06    CP:  9.90D-01  1.07D+00  1.06D+00  9.57D-01
 E= -2905.10134175651     Delta-E=       -0.000000660160 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134175651     IErMin= 5 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-07 BMatP= 3.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.232D-02-0.466D-01 0.871D-01 0.425D+00 0.532D+00
 Coeff:      0.232D-02-0.466D-01 0.871D-01 0.425D+00 0.532D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.59D-04 DE=-6.60D-07 OVMax= 8.52D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  9.90D-01  1.07D+00  1.07D+00  9.47D-01  9.19D-01
 E= -2905.10134186959     Delta-E=       -0.000000113079 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134186959     IErMin= 6 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 6.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-02-0.159D-01 0.322D-03 0.557D-01 0.192D+00 0.767D+00
 Coeff:      0.139D-02-0.159D-01 0.322D-03 0.557D-01 0.192D+00 0.767D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.39D-07 MaxDP=1.17D-04 DE=-1.13D-07 OVMax= 1.10D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.40D-07    CP:  9.90D-01  1.07D+00  1.08D+00  9.57D-01  9.66D-01
                    CP:  1.17D+00
 E= -2905.10134191047     Delta-E=       -0.000000040875 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134191047     IErMin= 7 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 6.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03 0.277D-02-0.192D-01-0.690D-01-0.298D-01 0.378D+00
 Coeff-Com:  0.737D+00
 Coeff:      0.159D-03 0.277D-02-0.192D-01-0.690D-01-0.298D-01 0.378D+00
 Coeff:      0.737D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.95D-07 MaxDP=9.86D-05 DE=-4.09D-08 OVMax= 1.11D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  9.90D-01  1.07D+00  1.08D+00  9.51D-01  1.01D+00
                    CP:  1.36D+00  1.28D+00
 E= -2905.10134194471     Delta-E=       -0.000000034243 Rises=F Damp=F
 DIIS: error= 1.27D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134194471     IErMin= 8 ErrMin= 1.27D-05
 ErrMax= 1.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-03 0.783D-02-0.453D-02-0.407D-01-0.899D-01-0.240D+00
 Coeff-Com:  0.199D+00 0.117D+01
 Coeff:     -0.558D-03 0.783D-02-0.453D-02-0.407D-01-0.899D-01-0.240D+00
 Coeff:      0.199D+00 0.117D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.77D-07 MaxDP=1.29D-04 DE=-3.42D-08 OVMax= 1.71D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.34D-07    CP:  9.90D-01  1.07D+00  1.07D+00  9.43D-01  1.03D+00
                    CP:  1.57D+00  1.86D+00  1.91D+00
 E= -2905.10134198945     Delta-E=       -0.000000044741 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134198945     IErMin= 9 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-03-0.236D-02 0.188D-01 0.658D-01 0.226D-01-0.389D+00
 Coeff-Com: -0.722D+00 0.376D-01 0.197D+01
 Coeff:     -0.186D-03-0.236D-02 0.188D-01 0.658D-01 0.226D-01-0.389D+00
 Coeff:     -0.722D+00 0.376D-01 0.197D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=2.39D-04 DE=-4.47D-08 OVMax= 3.48D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.57D-07    CP:  9.90D-01  1.07D+00  1.07D+00  9.32D-01  1.05D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  2.73D+00
 E= -2905.10134205947     Delta-E=       -0.000000070017 Rises=F Damp=F
 DIIS: error= 6.62D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134205947     IErMin=10 ErrMin= 6.62D-06
 ErrMax= 6.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-09 BMatP= 1.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.608D-03-0.111D-01 0.145D-01 0.805D-01 0.116D+00 0.922D-01
 Coeff-Com: -0.597D+00-0.134D+01 0.953D+00 0.170D+01
 Coeff:      0.608D-03-0.111D-01 0.145D-01 0.805D-01 0.116D+00 0.922D-01
 Coeff:     -0.597D+00-0.134D+01 0.953D+00 0.170D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=3.22D-04 DE=-7.00D-08 OVMax= 5.03D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  9.90D-01  1.07D+00  1.06D+00  9.14D-01  1.08D+00
                    CP:  2.34D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10134211103     Delta-E=       -0.000000051560 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10134211103     IErMin=11 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-10 BMatP= 6.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-03-0.239D-02 0.292D-03 0.793D-02 0.244D-01 0.944D-01
 Coeff-Com: -0.916D-02-0.331D+00-0.147D+00 0.414D+00 0.948D+00
 Coeff:      0.189D-03-0.239D-02 0.292D-03 0.793D-02 0.244D-01 0.944D-01
 Coeff:     -0.916D-02-0.331D+00-0.147D+00 0.414D+00 0.948D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.56D-07 MaxDP=7.05D-05 DE=-5.16D-08 OVMax= 1.04D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.40D-07    CP:  9.90D-01  1.07D+00  1.06D+00  9.09D-01  1.09D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00
 E= -2905.10134211444     Delta-E=       -0.000000003408 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10134211444     IErMin=12 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 9.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.497D-04 0.139D-02-0.295D-02-0.138D-01-0.149D-01 0.199D-01
 Coeff-Com:  0.124D+00 0.155D+00-0.271D+00-0.194D+00 0.414D+00 0.783D+00
 Coeff:     -0.497D-04 0.139D-02-0.295D-02-0.138D-01-0.149D-01 0.199D-01
 Coeff:      0.124D+00 0.155D+00-0.271D+00-0.194D+00 0.414D+00 0.783D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=2.05D-05 DE=-3.41D-09 OVMax= 2.54D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.04D-08    CP:  9.90D-01  1.07D+00  1.05D+00  9.10D-01  1.09D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00  1.26D+00
 E= -2905.10134211518     Delta-E=       -0.000000000739 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10134211518     IErMin=13 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 4.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04 0.544D-03-0.167D-03-0.203D-02-0.546D-02-0.186D-01
 Coeff-Com:  0.455D-02 0.739D-01 0.203D-01-0.903D-01-0.179D+00 0.338D-01
 Coeff-Com:  0.116D+01
 Coeff:     -0.402D-04 0.544D-03-0.167D-03-0.203D-02-0.546D-02-0.186D-01
 Coeff:      0.455D-02 0.739D-01 0.203D-01-0.903D-01-0.179D+00 0.338D-01
 Coeff:      0.116D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.08D-08 MaxDP=1.41D-05 DE=-7.39D-10 OVMax= 1.71D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  9.90D-01  1.07D+00  1.05D+00  9.09D-01  1.09D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  1.41D+00  1.43D+00
 E= -2905.10134211569     Delta-E=       -0.000000000517 Rises=F Damp=F
 DIIS: error= 9.50D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10134211569     IErMin=14 ErrMin= 9.50D-07
 ErrMax= 9.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.281D-04-0.101D-02 0.249D-02 0.111D-01 0.109D-01-0.229D-01
 Coeff-Com: -0.105D+00-0.107D+00 0.240D+00 0.137D+00-0.431D+00-0.659D+00
 Coeff-Com:  0.441D+00 0.148D+01
 Coeff:      0.281D-04-0.101D-02 0.249D-02 0.111D-01 0.109D-01-0.229D-01
 Coeff:     -0.105D+00-0.107D+00 0.240D+00 0.137D+00-0.431D+00-0.659D+00
 Coeff:      0.441D+00 0.148D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.78D-05 DE=-5.17D-10 OVMax= 2.78D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.12D-08    CP:  9.90D-01  1.07D+00  1.05D+00  9.08D-01  1.09D+00
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.61D+00  2.20D+00  2.38D+00
 E= -2905.10134211632     Delta-E=       -0.000000000628 Rises=F Damp=F
 DIIS: error= 7.43D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10134211632     IErMin=15 ErrMin= 7.43D-07
 ErrMax= 7.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 1.89D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.809D-04-0.157D-02 0.212D-02 0.111D-01 0.164D-01 0.135D-01
 Coeff-Com: -0.828D-01-0.193D+00 0.141D+00 0.244D+00-0.577D-01-0.539D+00
 Coeff-Com: -0.141D+01 0.108D+01 0.177D+01
 Coeff:      0.809D-04-0.157D-02 0.212D-02 0.111D-01 0.164D-01 0.135D-01
 Coeff:     -0.828D-01-0.193D+00 0.141D+00 0.244D+00-0.577D-01-0.539D+00
 Coeff:     -0.141D+01 0.108D+01 0.177D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=2.90D-05 DE=-6.28D-10 OVMax= 5.41D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.81D-08    CP:  9.90D-01  1.07D+00  1.05D+00  9.07D-01  1.09D+00
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  1.95D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10134211739     Delta-E=       -0.000000001070 Rises=F Damp=F
 DIIS: error= 3.41D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10134211739     IErMin=16 ErrMin= 3.41D-07
 ErrMax= 3.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04 0.500D-03-0.132D-02-0.598D-02-0.487D-02 0.155D-01
 Coeff-Com:  0.576D-01 0.451D-01-0.134D+00-0.581D-01 0.254D+00 0.359D+00
 Coeff-Com: -0.365D+00-0.824D+00 0.153D+00 0.151D+01
 Coeff:     -0.110D-04 0.500D-03-0.132D-02-0.598D-02-0.487D-02 0.155D-01
 Coeff:      0.576D-01 0.451D-01-0.134D+00-0.581D-01 0.254D+00 0.359D+00
 Coeff:     -0.365D+00-0.824D+00 0.153D+00 0.151D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=2.03D-05 DE=-1.07D-09 OVMax= 3.62D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.27D-08    CP:  9.90D-01  1.07D+00  1.05D+00  9.06D-01  1.09D+00
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  2.18D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00
 E= -2905.10134211765     Delta-E=       -0.000000000262 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10134211765     IErMin=17 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-12 BMatP= 3.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.398D-03-0.764D-03-0.361D-02-0.406D-02 0.313D-02
 Coeff-Com:  0.302D-01 0.438D-01-0.639D-01-0.550D-01 0.902D-01 0.193D+00
 Coeff-Com:  0.946D-01-0.419D+00-0.217D+00 0.470D+00 0.838D+00
 Coeff:     -0.157D-04 0.398D-03-0.764D-03-0.361D-02-0.406D-02 0.313D-02
 Coeff:      0.302D-01 0.438D-01-0.639D-01-0.550D-01 0.902D-01 0.193D+00
 Coeff:      0.946D-01-0.419D+00-0.217D+00 0.470D+00 0.838D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=2.95D-06 DE=-2.62D-10 OVMax= 5.49D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.51D-09    CP:  9.90D-01  1.07D+00  1.05D+00  9.06D-01  1.09D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  2.21D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.15D+00
 E= -2905.10134211754     Delta-E=        0.000000000110 Rises=F Damp=F
 DIIS: error= 5.95D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10134211765     IErMin=18 ErrMin= 5.95D-08
 ErrMax= 5.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 4.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05-0.849D-04 0.249D-03 0.113D-02 0.814D-03-0.353D-02
 Coeff-Com: -0.115D-01-0.664D-02 0.272D-01 0.890D-02-0.547D-01-0.724D-01
 Coeff-Com:  0.987D-01 0.170D+00-0.562D-01-0.341D+00 0.690D-01 0.117D+01
 Coeff:      0.111D-05-0.849D-04 0.249D-03 0.113D-02 0.814D-03-0.353D-02
 Coeff:     -0.115D-01-0.664D-02 0.272D-01 0.890D-02-0.547D-01-0.724D-01
 Coeff:      0.987D-01 0.170D+00-0.562D-01-0.341D+00 0.690D-01 0.117D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.58D-09 MaxDP=1.14D-06 DE= 1.10D-10 OVMax= 1.53D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.44D-09    CP:  9.90D-01  1.07D+00  1.05D+00  9.06D-01  1.09D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  2.22D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.21D+00  1.46D+00
 E= -2905.10134211757     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 4.45D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.10134211765     IErMin=19 ErrMin= 4.45D-08
 ErrMax= 4.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-13 BMatP= 1.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-05-0.769D-04 0.159D-03 0.712D-03 0.801D-03-0.895D-03
 Coeff-Com: -0.581D-02-0.836D-02 0.129D-01 0.104D-01-0.193D-01-0.376D-01
 Coeff-Com: -0.104D-01 0.828D-01 0.345D-01-0.101D+00-0.142D+00 0.459D-01
 Coeff-Com:  0.114D+01
 Coeff:      0.291D-05-0.769D-04 0.159D-03 0.712D-03 0.801D-03-0.895D-03
 Coeff:     -0.581D-02-0.836D-02 0.129D-01 0.104D-01-0.193D-01-0.376D-01
 Coeff:     -0.104D-01 0.828D-01 0.345D-01-0.101D+00-0.142D+00 0.459D-01
 Coeff:      0.114D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.08D-09 MaxDP=2.78D-07 DE=-2.46D-11 OVMax= 8.41D-07

 Error on total polarization charges =  0.01638
 SCF Done:  E(UBHandHLYP) =  -2905.10134212     A.U. after   19 cycles
            NFock= 19  Conv=0.31D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900696222283D+03 PE=-1.118587153340D+04 EE= 3.224387899146D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 18:10:53 2021, MaxMem=  4294967296 cpu:      8814.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96720584D+02


 **** Warning!!: The largest beta MO coefficient is  0.96545783D+02

 Leave Link  801 at Fri Jul 30 18:10:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 18:10:55 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 18:10:55 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 18:25:31 2021, MaxMem=  4294967296 cpu:     13987.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.09D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 8.15D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.21D-03 4.06D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-05 7.05D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.63D-07 7.80D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.91D-09 6.77D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.78D-11 4.86D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.42D-13 3.30D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 5.70D-15 3.71D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.75D-16 2.25D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 5.14D-15 6.06D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 5.99D-16 1.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 19:55:19 2021, MaxMem=  4294967296 cpu:     86192.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Fri Jul 30 19:55:37 2021, MaxMem=  4294967296 cpu:       292.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 19:55:37 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 20:05:36 2021, MaxMem=  4294967296 cpu:      9575.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.52606652D-02 3.05438653D+00 4.21513583D+00
 Polarizability= 2.47395037D+02-1.07866986D-01 2.03218622D+02
                 2.02148150D-01-1.45362880D+00 2.00288960D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000257    0.000010575   -0.000008280
      2        6          -0.000005169    0.000002632    0.000008816
      3        6          -0.000001657    0.000008858   -0.000001705
      4        1           0.000004142    0.000001279    0.000006919
      5        1          -0.000002469   -0.000002948    0.000001239
      6        1           0.000000642    0.000003602   -0.000001060
      7        6           0.000032621    0.000004467    0.000010288
      8        1           0.000010335    0.000021614    0.000034977
      9        1           0.000008969    0.000007346    0.000008063
     10        1           0.000002957    0.000003415    0.000001527
     11        6          -0.000054737   -0.000033898   -0.000012657
     12        8          -0.000040925    0.000021036   -0.000030745
     13        7          -0.000018023    0.000000424    0.000093325
     14        1          -0.000005859    0.000001845   -0.000015515
     15        1           0.000010728   -0.000024441   -0.000017336
     16       29           0.000000666   -0.000075677   -0.000034401
     17        1           0.000001678   -0.000002657    0.000008247
     18        1          -0.000005791   -0.000001929    0.000001150
     19        1           0.000000373   -0.000000127   -0.000002449
     20        6          -0.000000241   -0.000001019   -0.000001224
     21        6           0.000001136   -0.000003399   -0.000000492
     22        1          -0.000007885   -0.000002688    0.000002838
     23        6          -0.000003046    0.000007487   -0.000002526
     24        1          -0.000016114    0.000008326    0.000024797
     25        8           0.000005397    0.000015526   -0.000007530
     26        6           0.000006543   -0.000010098    0.000007324
     27        1           0.000001329   -0.000004711    0.000001254
     28        7           0.000005671   -0.000004938   -0.000023113
     29        6           0.000065980   -0.000040238    0.000021940
     30        8           0.000000430    0.000071381   -0.000020808
     31        1           0.000003138    0.000003674   -0.000009952
     32        1          -0.000002130   -0.000007964   -0.000003806
     33       17           0.000002020    0.000017372   -0.000020535
     34        1          -0.000001147    0.000006271    0.000005442
     35        1          -0.000001730   -0.000016809    0.000011228
     36        8           0.000005782    0.000001966   -0.000016599
     37        1           0.000002524    0.000015659   -0.000006047
     38        1          -0.000010663    0.000023126   -0.000024098
     39        1          -0.000009115   -0.000010702    0.000006423
     40        1           0.000013385   -0.000013637    0.000005080
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093325 RMS     0.000019689
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 20:05:36 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000120934 RMS     0.000023745
 Search for a local minimum.
 Step number  18 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23745D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.32D-05 DEPred=-9.80D-06 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 7.97D-02 DXNew= 1.0607D+00 2.3920D-01
 Trust test= 1.35D+00 RLast= 7.97D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  0 -1  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00063   0.00086   0.00118   0.00189   0.00209
     Eigenvalues ---    0.00218   0.00256   0.00280   0.00311   0.00332
     Eigenvalues ---    0.00665   0.00820   0.00849   0.01166   0.01242
     Eigenvalues ---    0.01554   0.01698   0.01995   0.02009   0.02557
     Eigenvalues ---    0.02946   0.03089   0.03501   0.03529   0.03834
     Eigenvalues ---    0.03874   0.04085   0.04228   0.04495   0.04584
     Eigenvalues ---    0.04609   0.04712   0.04722   0.04770   0.04795
     Eigenvalues ---    0.04836   0.04856   0.04888   0.04914   0.04933
     Eigenvalues ---    0.05026   0.05065   0.05083   0.05197   0.05413
     Eigenvalues ---    0.05650   0.05789   0.05839   0.06391   0.07906
     Eigenvalues ---    0.08135   0.09259   0.09365   0.12663   0.12701
     Eigenvalues ---    0.12881   0.13028   0.13178   0.13732   0.13947
     Eigenvalues ---    0.14380   0.14577   0.15200   0.15287   0.15746
     Eigenvalues ---    0.15879   0.16162   0.16243   0.17667   0.17810
     Eigenvalues ---    0.18807   0.19450   0.19473   0.19624   0.21250
     Eigenvalues ---    0.21394   0.23823   0.24736   0.27471   0.27709
     Eigenvalues ---    0.30507   0.30617   0.31446   0.31705   0.31932
     Eigenvalues ---    0.32204   0.34125   0.34377   0.34972   0.35022
     Eigenvalues ---    0.35033   0.35060   0.35193   0.35195   0.35314
     Eigenvalues ---    0.35339   0.35522   0.35626   0.36075   0.36157
     Eigenvalues ---    0.36197   0.36234   0.36998   0.37217   0.46757
     Eigenvalues ---    0.46928   0.47753   0.47842   0.49911   0.50370
     Eigenvalues ---    0.54982   0.55023   0.80528   0.81409
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15
 RFO step:  Lambda=-6.04994581D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.36D-04 SmlDif=  1.00D-05
 RMS Error=  0.1649854774D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.69872    0.33925   -0.02398   -0.01400
 Iteration  1 RMS(Cart)=  0.00819240 RMS(Int)=  0.00001704
 Iteration  2 RMS(Cart)=  0.00003482 RMS(Int)=  0.00000965
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000965
 ITry= 1 IFail=0 DXMaxC= 2.97D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91790  -0.00007   0.00022   0.00009   0.00030   2.91820
    R2        2.85359  -0.00007  -0.00023   0.00003  -0.00023   2.85337
    R3        2.78939   0.00000   0.00010   0.00009   0.00016   2.78956
    R4        2.05222   0.00002  -0.00010   0.00002  -0.00009   2.05214
    R5        2.88072   0.00000  -0.00006   0.00002  -0.00004   2.88068
    R6        2.88304   0.00001   0.00005  -0.00001   0.00004   2.88308
    R7        2.05566  -0.00001   0.00000  -0.00001   0.00000   2.05565
    R8        2.05224   0.00000  -0.00001   0.00000  -0.00001   2.05223
    R9        2.05076   0.00000   0.00001   0.00000   0.00001   2.05077
   R10        2.04725   0.00000   0.00002   0.00000   0.00002   2.04727
   R11        2.05305  -0.00001   0.00001  -0.00006  -0.00005   2.05300
   R12        2.05365   0.00001   0.00005   0.00002   0.00007   2.05372
   R13        2.04956   0.00000  -0.00001   0.00000  -0.00001   2.04956
   R14        2.29891   0.00000  -0.00005   0.00002  -0.00003   2.29888
   R15        2.45015  -0.00001   0.00004  -0.00002   0.00002   2.45017
   R16        3.81201   0.00004  -0.00007   0.00034   0.00029   3.81230
   R17        1.90408   0.00000   0.00000   0.00000   0.00001   1.90409
   R18        1.90806   0.00001  -0.00002   0.00003   0.00001   1.90807
   R19        3.88505   0.00000  -0.00013  -0.00013  -0.00024   3.88481
   R20        3.87321   0.00002   0.00007   0.00008   0.00013   3.87334
   R21        3.82878   0.00005  -0.00059   0.00074   0.00013   3.82891
   R22        4.62284   0.00003   0.00087   0.00045   0.00132   4.62416
   R23        2.05561  -0.00001   0.00000  -0.00002  -0.00002   2.05559
   R24        2.05229   0.00000  -0.00001   0.00001   0.00000   2.05229
   R25        2.04718   0.00000   0.00000   0.00001   0.00002   2.04720
   R26        2.88090   0.00000   0.00000  -0.00005  -0.00005   2.88084
   R27        2.05076   0.00000   0.00000   0.00001   0.00001   2.05076
   R28        2.88294   0.00000  -0.00006   0.00007   0.00002   2.88296
   R29        2.91674  -0.00005   0.00000   0.00008   0.00008   2.91681
   R30        2.05343   0.00000  -0.00002   0.00001   0.00000   2.05342
   R31        2.05323   0.00000   0.00001   0.00002   0.00003   2.05326
   R32        2.04959   0.00000   0.00000  -0.00001  -0.00002   2.04958
   R33        2.45057   0.00000  -0.00003   0.00004   0.00001   2.45057
   R34        1.81688   0.00000   0.00000  -0.00001  -0.00001   1.81687
   R35        2.78851   0.00001   0.00011   0.00000   0.00012   2.78864
   R36        2.85416  -0.00002   0.00011  -0.00012   0.00001   2.85417
   R37        2.05295  -0.00003   0.00000  -0.00014  -0.00014   2.05281
   R38        1.90884  -0.00001   0.00002  -0.00004  -0.00001   1.90883
   R39        1.90406   0.00001  -0.00002   0.00003   0.00002   1.90407
   R40        2.29830   0.00004   0.00005  -0.00001   0.00006   2.29836
   R41        1.81690   0.00001   0.00000   0.00001   0.00000   1.81690
    A1        2.01083  -0.00010  -0.00118  -0.00029  -0.00145   2.00938
    A2        1.96355   0.00002  -0.00027   0.00006  -0.00019   1.96336
    A3        1.89233   0.00005   0.00024  -0.00010   0.00013   1.89246
    A4        1.87361   0.00004   0.00021  -0.00010   0.00006   1.87367
    A5        1.83310   0.00003   0.00069   0.00037   0.00107   1.83417
    A6        1.88235  -0.00003   0.00048   0.00010   0.00059   1.88294
    A7        1.97214   0.00007   0.00005  -0.00011  -0.00006   1.97208
    A8        1.96451  -0.00012  -0.00047   0.00021  -0.00026   1.96426
    A9        1.80958   0.00002   0.00015   0.00000   0.00014   1.80972
   A10        1.94928   0.00003   0.00003  -0.00009  -0.00005   1.94923
   A11        1.86853  -0.00003   0.00008   0.00000   0.00008   1.86861
   A12        1.88990   0.00004   0.00021  -0.00001   0.00020   1.89010
   A13        1.94277   0.00000   0.00002   0.00003   0.00006   1.94283
   A14        1.90580   0.00000  -0.00002  -0.00003  -0.00004   1.90575
   A15        1.95377   0.00000  -0.00003  -0.00001  -0.00004   1.95373
   A16        1.88269   0.00000   0.00002   0.00002   0.00004   1.88273
   A17        1.89171   0.00000   0.00002  -0.00002   0.00000   1.89171
   A18        1.88489   0.00000  -0.00002   0.00001  -0.00001   1.88488
   A19        1.96820   0.00001  -0.00006   0.00011   0.00005   1.96825
   A20        1.94112  -0.00001  -0.00023   0.00007  -0.00015   1.94097
   A21        1.91478   0.00001   0.00017  -0.00008   0.00009   1.91487
   A22        1.88412  -0.00001  -0.00021   0.00008  -0.00013   1.88399
   A23        1.87451   0.00001   0.00040  -0.00010   0.00030   1.87481
   A24        1.87771   0.00000  -0.00005  -0.00010  -0.00015   1.87756
   A25        2.13778  -0.00003   0.00023   0.00003   0.00022   2.13800
   A26        2.01385   0.00002  -0.00025  -0.00001  -0.00024   2.01360
   A27        2.13111   0.00001   0.00004   0.00000   0.00006   2.13117
   A28        2.02430   0.00002   0.00012  -0.00001   0.00012   2.02443
   A29        1.91026   0.00000   0.00000   0.00011   0.00012   1.91038
   A30        1.92352   0.00001  -0.00004  -0.00007  -0.00011   1.92341
   A31        1.97074  -0.00001   0.00049   0.00021   0.00068   1.97142
   A32        1.85367  -0.00001  -0.00004  -0.00022  -0.00027   1.85340
   A33        1.98550   0.00004  -0.00019  -0.00031  -0.00050   1.98500
   A34        1.81392  -0.00003  -0.00026   0.00026   0.00001   1.81393
   A35        1.40606  -0.00002   0.00011  -0.00013  -0.00006   1.40599
   A36        2.84330   0.00002  -0.00057   0.00019  -0.00039   2.84291
   A37        1.59323   0.00003  -0.00016  -0.00022  -0.00033   1.59289
   A38        1.75639  -0.00001   0.00077   0.00042   0.00120   1.75759
   A39        1.78180   0.00002   0.00040   0.00049   0.00088   1.78269
   A40        2.78184   0.00002   0.00275  -0.00057   0.00218   2.78402
   A41        1.71111  -0.00001  -0.00146   0.00126  -0.00020   1.71090
   A42        1.40389  -0.00002   0.00027  -0.00018   0.00012   1.40400
   A43        1.67086  -0.00001  -0.00020  -0.00082  -0.00101   1.66984
   A44        1.78158  -0.00001  -0.00144  -0.00071  -0.00214   1.77944
   A45        1.89164   0.00000   0.00001   0.00002   0.00004   1.89168
   A46        1.94261  -0.00001   0.00001  -0.00012  -0.00011   1.94250
   A47        1.88260   0.00000  -0.00001   0.00002   0.00001   1.88260
   A48        1.95374   0.00000  -0.00001   0.00001   0.00000   1.95374
   A49        1.88498   0.00000   0.00000  -0.00001  -0.00001   1.88497
   A50        1.90606   0.00001   0.00000   0.00008   0.00008   1.90614
   A51        1.86854  -0.00002  -0.00002   0.00002   0.00000   1.86853
   A52        1.88919   0.00002  -0.00004   0.00013   0.00009   1.88928
   A53        1.80946   0.00001   0.00006   0.00012   0.00017   1.80963
   A54        1.94917   0.00003   0.00000   0.00020   0.00020   1.94937
   A55        1.97242   0.00003   0.00000  -0.00005  -0.00005   1.97236
   A56        1.96509  -0.00007   0.00001  -0.00039  -0.00038   1.96470
   A57        1.94184  -0.00001   0.00002  -0.00018  -0.00016   1.94168
   A58        1.96850  -0.00001  -0.00009  -0.00015  -0.00024   1.96826
   A59        1.91461   0.00000   0.00003   0.00017   0.00020   1.91481
   A60        1.88486   0.00000   0.00003  -0.00015  -0.00012   1.88474
   A61        1.87784   0.00001   0.00001   0.00006   0.00006   1.87790
   A62        1.87269   0.00001   0.00001   0.00028   0.00029   1.87298
   A63        1.93073   0.00000  -0.00002   0.00003   0.00001   1.93074
   A64        1.96412   0.00001   0.00007  -0.00015  -0.00008   1.96404
   A65        2.01540  -0.00005   0.00015  -0.00089  -0.00074   2.01465
   A66        1.89325   0.00002   0.00004   0.00025   0.00029   1.89354
   A67        1.87223   0.00003   0.00006   0.00015   0.00021   1.87244
   A68        1.87963  -0.00002  -0.00022   0.00021  -0.00001   1.87962
   A69        1.83046   0.00002  -0.00014   0.00056   0.00041   1.83086
   A70        1.97115   0.00000  -0.00037   0.00034  -0.00007   1.97108
   A71        1.79701  -0.00001  -0.00012  -0.00027  -0.00038   1.79662
   A72        1.99902   0.00002   0.00058   0.00000   0.00060   1.99962
   A73        1.92437   0.00000   0.00001  -0.00006  -0.00004   1.92433
   A74        1.91052  -0.00001  -0.00022   0.00004  -0.00016   1.91036
   A75        1.85443   0.00000   0.00015  -0.00011   0.00004   1.85446
   A76        2.01431   0.00002   0.00006  -0.00014  -0.00008   2.01423
   A77        2.13184   0.00001  -0.00006   0.00009   0.00003   2.13187
   A78        2.13648  -0.00003  -0.00001   0.00007   0.00007   2.13655
   A79        2.01876   0.00002  -0.00005  -0.00001  -0.00011   2.01865
   A80        1.93121   0.00000  -0.00002   0.00004   0.00002   1.93123
    D1       -1.34558  -0.00002  -0.00223   0.00035  -0.00190  -1.34747
    D2        0.88249  -0.00003  -0.00255   0.00031  -0.00224   0.88025
    D3        2.92089  -0.00003  -0.00243   0.00040  -0.00205   2.91884
    D4        2.78226   0.00000  -0.00132   0.00066  -0.00065   2.78162
    D5       -1.27286  -0.00001  -0.00164   0.00063  -0.00099  -1.27385
    D6        0.76554  -0.00001  -0.00152   0.00072  -0.00079   0.76475
    D7        0.70199  -0.00002  -0.00191   0.00057  -0.00134   0.70065
    D8        2.93006  -0.00002  -0.00223   0.00053  -0.00169   2.92837
    D9       -1.31473  -0.00002  -0.00212   0.00062  -0.00149  -1.31622
   D10       -2.28645   0.00004   0.00673   0.00159   0.00832  -2.27814
   D11        0.88687   0.00001   0.00611   0.00101   0.00712   0.89399
   D12       -0.08424   0.00001   0.00567   0.00138   0.00705  -0.07718
   D13        3.08909  -0.00001   0.00505   0.00080   0.00585   3.09494
   D14        1.91605   0.00001   0.00662   0.00163   0.00825   1.92430
   D15       -1.19381  -0.00001   0.00600   0.00105   0.00705  -1.18676
   D16       -1.67516  -0.00006  -0.00836  -0.00101  -0.00937  -1.68453
   D17        0.35727  -0.00006  -0.00844  -0.00125  -0.00969   0.34759
   D18        2.37713  -0.00010  -0.00849  -0.00084  -0.00933   2.36781
   D19        2.37803   0.00003  -0.00679  -0.00060  -0.00740   2.37063
   D20       -1.87272   0.00003  -0.00686  -0.00085  -0.00771  -1.88043
   D21        0.14714  -0.00001  -0.00691  -0.00044  -0.00735   0.13979
   D22        0.41092   0.00000  -0.00791  -0.00103  -0.00894   0.40198
   D23        2.44335  -0.00001  -0.00798  -0.00127  -0.00925   2.43410
   D24       -1.81997  -0.00004  -0.00803  -0.00087  -0.00889  -1.82887
   D25       -0.91357  -0.00004  -0.00150   0.00079  -0.00071  -0.91428
   D26       -2.99026  -0.00004  -0.00153   0.00076  -0.00077  -2.99103
   D27        1.20666  -0.00004  -0.00148   0.00078  -0.00070   1.20596
   D28        3.13359   0.00005  -0.00092   0.00066  -0.00026   3.13333
   D29        1.05690   0.00005  -0.00096   0.00064  -0.00032   1.05658
   D30       -1.02937   0.00004  -0.00090   0.00065  -0.00025  -1.02961
   D31        1.06764   0.00000  -0.00125   0.00073  -0.00053   1.06711
   D32       -1.00906   0.00000  -0.00128   0.00070  -0.00058  -1.00964
   D33       -3.09532   0.00000  -0.00123   0.00072  -0.00051  -3.09583
   D34        0.90832  -0.00003  -0.00260   0.00139  -0.00122   0.90710
   D35       -1.21113  -0.00001  -0.00212   0.00115  -0.00096  -1.21210
   D36        2.99681  -0.00001  -0.00202   0.00128  -0.00074   2.99607
   D37       -3.13478  -0.00002  -0.00290   0.00134  -0.00156  -3.13634
   D38        1.02896   0.00001  -0.00242   0.00111  -0.00131   1.02765
   D39       -1.04629   0.00000  -0.00232   0.00123  -0.00109  -1.04737
   D40       -1.08162  -0.00001  -0.00265   0.00128  -0.00137  -1.08299
   D41        3.08211   0.00001  -0.00217   0.00105  -0.00112   3.08099
   D42        1.00687   0.00001  -0.00207   0.00118  -0.00089   1.00597
   D43       -0.02582  -0.00001  -0.00136  -0.00161  -0.00298  -0.02879
   D44        3.08193   0.00002  -0.00071  -0.00099  -0.00170   3.08023
   D45        3.11111   0.00002   0.00074   0.00072   0.00146   3.11257
   D46        0.00111   0.00000   0.00012   0.00015   0.00026   0.00138
   D47        0.08909   0.00001  -0.00231   0.00095  -0.00136   0.08773
   D48       -1.66447  -0.00001  -0.00357  -0.00041  -0.00400  -1.66848
   D49       -2.72034  -0.00001  -0.00535   0.00143  -0.00392  -2.72426
   D50        1.77316   0.00000  -0.00391   0.00217  -0.00175   1.77141
   D51       -0.13207   0.00001   0.00533  -0.00018   0.00515  -0.12692
   D52        2.70949   0.00003   0.00481   0.00006   0.00485   2.71434
   D53        1.05172   0.00000   0.00164  -0.00050   0.00115   1.05287
   D54       -1.86907   0.00002   0.00432  -0.00041   0.00391  -1.86517
   D55       -2.32293  -0.00002   0.00508  -0.00025   0.00483  -2.31810
   D56        0.51863   0.00000   0.00455  -0.00001   0.00454   0.52316
   D57       -1.13914  -0.00002   0.00139  -0.00057   0.00083  -1.13831
   D58        2.22325  -0.00001   0.00407  -0.00048   0.00359   2.22684
   D59        1.95227   0.00000   0.00538   0.00001   0.00538   1.95765
   D60       -1.48936   0.00002   0.00485   0.00024   0.00509  -1.48427
   D61        3.13606  -0.00001   0.00169  -0.00031   0.00138   3.13744
   D62        0.21527   0.00001   0.00437  -0.00023   0.00414   0.21940
   D63       -0.90302   0.00000  -0.00131   0.00071  -0.00059  -0.90361
   D64       -2.97815   0.00000  -0.00107   0.00078  -0.00027  -2.97842
   D65        1.30000   0.00000  -0.00145   0.00108  -0.00036   1.29964
   D66       -2.60012  -0.00001  -0.00243  -0.00060  -0.00304  -2.60316
   D67        1.60794  -0.00001  -0.00218  -0.00054  -0.00273   1.60521
   D68       -0.39710  -0.00001  -0.00256  -0.00024  -0.00281  -0.39991
   D69        0.17785   0.00001   0.00048  -0.00118  -0.00070   0.17715
   D70       -1.89727   0.00001   0.00073  -0.00111  -0.00039  -1.89766
   D71        2.38088   0.00001   0.00035  -0.00081  -0.00047   2.38041
   D72        1.94626  -0.00001  -0.00093  -0.00178  -0.00272   1.94354
   D73       -0.12887   0.00000  -0.00068  -0.00172  -0.00240  -0.13127
   D74       -2.13390   0.00000  -0.00106  -0.00142  -0.00249  -2.13639
   D75        2.75900   0.00000  -0.00048  -0.00026  -0.00077   2.75824
   D76        1.60662   0.00001   0.00287   0.00009   0.00294   1.60956
   D77       -0.12020  -0.00001   0.00024  -0.00070  -0.00045  -0.12065
   D78       -1.75860   0.00000   0.00018   0.00007   0.00025  -1.75835
   D79       -1.07129   0.00000   0.00046   0.00100   0.00146  -1.06983
   D80       -3.13633  -0.00003   0.00052   0.00071   0.00124  -3.13509
   D81        0.90991   0.00002   0.00052   0.00112   0.00164   0.91155
   D82        3.09188   0.00001   0.00045   0.00104   0.00149   3.09337
   D83        1.02685  -0.00002   0.00051   0.00076   0.00127   1.02812
   D84       -1.21010   0.00002   0.00050   0.00117   0.00167  -1.20843
   D85        1.00535   0.00000   0.00046   0.00099   0.00145   1.00680
   D86       -1.05968  -0.00003   0.00052   0.00071   0.00123  -1.05845
   D87        2.98656   0.00002   0.00051   0.00112   0.00163   2.98819
   D88       -3.08670  -0.00001   0.00008   0.00227   0.00234  -3.08435
   D89        1.07534   0.00001   0.00009   0.00270   0.00279   1.07813
   D90       -1.01094   0.00000   0.00011   0.00233   0.00245  -1.00849
   D91       -1.03404   0.00000   0.00003   0.00248   0.00251  -1.03153
   D92        3.12799   0.00002   0.00004   0.00292   0.00296   3.13095
   D93        1.04171   0.00000   0.00006   0.00255   0.00262   1.04433
   D94        1.20681   0.00000   0.00003   0.00226   0.00229   1.20909
   D95       -0.91434   0.00002   0.00004   0.00269   0.00273  -0.91161
   D96       -3.00062   0.00001   0.00006   0.00233   0.00239  -2.99823
   D97       -0.76738   0.00001   0.00067   0.00140   0.00206  -0.76531
   D98       -2.92502   0.00001   0.00040   0.00205   0.00245  -2.92257
   D99        1.31046   0.00001   0.00047   0.00173   0.00219   1.31265
   D100      -2.78416   0.00001   0.00066   0.00133   0.00199  -2.78217
   D101       1.34138   0.00001   0.00039   0.00199   0.00238   1.34376
   D102      -0.70632   0.00001   0.00046   0.00166   0.00212  -0.70420
   D103       1.27039   0.00001   0.00066   0.00143   0.00209   1.27248
   D104      -0.88726   0.00001   0.00039   0.00209   0.00248  -0.88478
   D105      -2.93496   0.00001   0.00045   0.00176   0.00222  -2.93274
   D106      -3.10579  -0.00001   0.00016  -0.00066  -0.00049  -3.10628
   D107       0.00082   0.00001   0.00006   0.00005   0.00011   0.00093
   D108      -2.43350   0.00004  -0.00126   0.00359   0.00233  -2.43116
   D109      -0.43387   0.00002  -0.00163   0.00342   0.00179  -0.43208
   D110       1.60014   0.00002  -0.00156   0.00327   0.00172   1.60185
   D111      -0.19822  -0.00001  -0.00097   0.00243   0.00147  -0.19675
   D112       1.80141  -0.00002  -0.00133   0.00226   0.00093   1.80234
   D113      -2.44777  -0.00002  -0.00127   0.00212   0.00085  -2.44691
   D114       1.76391   0.00002  -0.00121   0.00324   0.00203   1.76595
   D115      -2.51964   0.00000  -0.00157   0.00307   0.00149  -2.51815
   D116      -0.48564   0.00000  -0.00151   0.00292   0.00142  -0.48422
   D117      -0.85921   0.00000   0.00151  -0.00344  -0.00193  -0.86113
   D118       2.31747  -0.00002   0.00161  -0.00414  -0.00252   2.31495
   D119      -3.06441   0.00001   0.00126  -0.00270  -0.00144  -3.06585
   D120       0.11226  -0.00001   0.00136  -0.00340  -0.00204   0.11022
   D121       1.22340   0.00001   0.00155  -0.00325  -0.00171   1.22169
   D122      -1.88311  -0.00001   0.00165  -0.00396  -0.00230  -1.88541
   D123      -3.06884   0.00000  -0.00089   0.00183   0.00093  -3.06791
   D124       0.03533   0.00002  -0.00100   0.00258   0.00157   0.03689
         Item               Value     Threshold  Converged?
 Maximum Force            0.000121     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.029747     0.001800     NO 
 RMS     Displacement     0.008192     0.001200     NO 
 Predicted change in Energy=-2.889134D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 20:05:36 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.906753   -0.986692    0.267292
      2          6           0       -4.179779   -0.806315   -0.588026
      3          6           0       -5.464940   -0.962924    0.216708
      4          1           0       -5.469821   -1.894111    0.775502
      5          1           0       -6.311439   -0.977481   -0.462212
      6          1           0       -5.608532   -0.145657    0.913228
      7          6           0       -4.169121    0.494180   -1.385673
      8          1           0       -3.262408    0.621408   -1.970434
      9          1           0       -4.270107    1.356875   -0.732485
     10          1           0       -5.005287    0.506629   -2.076311
     11          6           0       -2.542647    0.196026    1.132457
     12          8           0       -1.422005    0.668841    1.155173
     13          7           0       -1.721185   -1.317751   -0.547510
     14          1           0       -1.584057   -2.315970   -0.550446
     15          1           0       -1.873849   -1.051686   -1.509492
     16         29           0       -0.049293   -0.254560    0.000692
     17          1           0        3.807596   -2.165655   -1.379183
     18          1           0        5.049517   -2.707342    0.686621
     19          1           0        5.476978   -1.012043    0.882719
     20          6           0        5.207521   -1.771511    0.158698
     21          6           0        3.976502   -1.376947   -0.649351
     22          1           0        4.422849    0.745715   -0.719573
     23          6           0        4.192040   -0.067646   -1.402159
     24          1           0        3.328333    0.224936   -1.992895
     25          8           0        3.522085    0.109049    1.845289
     26          6           0        2.680635   -1.371756    0.189177
     27          1           0        6.048154   -1.906673   -0.514180
     28          7           0        1.467243   -1.473178   -0.644510
     29          6           0        2.501590   -0.179536    1.098986
     30          8           0        1.460021    0.445777    1.156926
     31          1           0        3.323159    0.856137    2.416832
     32          1           0        5.029256   -0.171182   -2.083834
     33         17           0        0.031382    1.266711   -1.914259
     34          1           0       -4.138833   -1.637162   -1.288979
     35          1           0       -3.072946   -1.804642    0.961997
     36          8           0       -3.498950    0.653667    1.878889
     37          1           0       -3.187311    1.386212    2.418030
     38          1           0        2.697088   -2.230604    0.854128
     39          1           0        1.653095   -1.129196   -1.575883
     40          1           0        1.210968   -2.442157   -0.747680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544247   0.000000
     3  C    2.558797   1.524389   0.000000
     4  H    2.766044   2.169497   1.085994   0.000000
     5  H    3.481975   2.142219   1.085222   1.755126   0.000000
     6  H    2.902444   2.175217   1.083368   1.759347   1.754379
     7  C    2.553204   1.525661   2.523870   3.473676   2.758277
     8  H    2.778470   2.188838   3.484945   4.329049   3.758692
     9  H    2.889740   2.169889   2.776700   3.779186   3.112764
    10  H    3.482288   2.149483   2.762028   3.756618   2.552240
    11  C    1.509936   2.577781   3.274379   3.614476   4.257216
    12  O    2.394493   3.580523   4.459674   4.806005   5.406744
    13  N    1.476169   2.511552   3.837399   4.016817   4.603640
    14  H    2.045777   3.003039   4.180970   4.127380   4.914009
    15  H    2.056229   2.495319   3.985420   4.343028   4.560100
    16  Cu   2.961785   4.208555   5.466047   5.715818   6.320710
    17  H    7.013082   8.140755   9.485428   9.528214  10.229735
    18  H    8.150995   9.508866  10.668534  10.551100  11.549181
    19  H    8.406328   9.770280  10.962278  10.982802  11.864941
    20  C    8.152863   9.466287  10.703205  10.695845  11.562978
    21  C    6.954979   8.176447   9.490115   9.567166  10.297394
    22  H    7.595933   8.742500  10.077918  10.347407  10.874768
    23  C    7.350141   8.443683   9.832573  10.071232  10.584629
    24  H    6.741868   7.707715   9.144124   9.463714   9.834328
    25  O    6.709745   8.128814   9.196087   9.274237  10.158903
    26  C    5.601186   6.927412   8.155874   8.188196   9.024254
    27  H    9.035897  10.287218  11.574808  11.589960  12.394582
    28  N    4.494429   5.686541   7.004085   7.093410   7.796592
    29  C    5.531129   6.919505   8.053428   8.160135   8.985741
    30  O    4.681040   6.034893   7.129062   7.324156   8.064916
    31  H    6.843124   8.251485   9.240142   9.358116  10.221377
    32  H    8.317037   9.351319  10.772534  11.017028  11.484387
    33  Cl   4.297630   4.877520   6.302526   6.891214   6.883038
    34  H    2.088807   1.087805   2.116659   2.469743   2.416390
    35  H    1.085945   2.150420   2.643024   2.405783   3.633236
    36  O    2.374598   2.946310   3.039955   3.404844   4.006432
    37  H    3.214819   3.850784   3.943584   4.320679   4.862409
    38  H    5.770158   7.169359   8.284444   8.174216   9.190029
    39  H    4.920347   5.924739   7.342169   7.539896   8.043450
    40  H    4.483768   5.635745   6.905499   6.874109   7.668989
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786797   0.000000
     8  H    3.795812   1.086398   0.000000
     9  H    2.599491   1.086782   1.757523   0.000000
    10  H    3.118769   1.084578   1.749860   1.751935   0.000000
    11  C    3.092647   3.012523   3.213556   2.794584   4.056756
    12  O    4.271879   3.746071   3.627499   3.485445   4.827909
    13  N    4.314977   3.158798   2.856645   3.699304   4.055974
    14  H    4.800938   3.908594   3.668981   4.553878   4.690432
    15  H    4.542942   2.770074   2.222567   3.485249   3.543379
    16  Cu   5.634689   4.410851   3.869982   4.577067   5.427267
    17  H    9.899445   8.408495   7.622484   8.836048   9.235475
    18  H   10.963923   9.976344   9.339626  10.265823  10.911576
    19  H   11.119357  10.023051   9.337318  10.160036  10.997277
    20  C   10.963563   9.769332   9.055327  10.020302  10.699843
    21  C    9.789311   8.390141   7.624992   8.688340   9.287443
    22  H   10.202411   8.621421   7.787379   8.714423   9.528255
    23  C   10.070666   8.380032   7.507764   8.607303   9.239864
    24  H    9.404810   7.526821   6.602694   7.785000   8.338797
    25  O    9.181600   8.351173   7.800744   8.301823   9.394312
    26  C    8.410580   7.271934   6.629961   7.523809   8.230076
    27  H   11.875058  10.531681   9.756969  10.824275  11.421158
    28  N    7.365830   6.015681   5.339940   6.397979   6.918333
    29  C    8.112320   7.150232   6.579250   7.181277   8.179642
    30  O    7.097438   6.176924   5.666795   6.101995   7.228951
    31  H    9.112603   8.409776   7.916622   8.235693   9.469610
    32  H   11.051949   9.248799   8.330232   9.520466  10.057413
    33  Cl   6.465144   4.303537   3.356877   4.461785   5.096275
    34  H    3.038802   2.133750   2.516672   3.048144   2.442637
    35  H    3.030479   3.463775   3.810612   3.781488   4.278695
    36  O    2.453927   3.336455   3.856719   2.812198   4.234888
    37  H    3.236257   4.028378   4.455242   3.331525   4.927251
    38  H    8.563517   7.719196   7.185243   7.995571   8.683691
    39  H    7.739137   6.047291   5.232824   6.478904   6.874620
    40  H    7.384992   6.162343   5.558026   6.668963   7.007312
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216514   0.000000
    13  N    2.405953   2.633474   0.000000
    14  H    3.171937   3.441583   1.007598   0.000000
    15  H    2.997327   3.203875   1.009706   1.613123   0.000000
    16  Cu   2.775019   2.017383   2.055753   2.628434   2.499013
    17  H    7.225750   6.465761   5.654913   5.457043   5.791090
    18  H    8.140594   7.314285   7.021143   6.759276   7.449638
    19  H    8.113950   7.106024   7.345241   7.322049   7.730388
    20  C    8.055092   7.134346   6.979369   6.850171   7.310732
    21  C    6.938903   6.048590   5.698904   5.640156   5.922182
    22  H    7.228437   6.138640   6.483567   6.744289   6.595682
    23  C    7.200681   6.212879   6.104048   6.256490   6.146125
    24  H    6.651095   5.716039   5.474180   5.715631   5.378302
    25  O    6.107100   5.023312   5.937434   6.139458   6.458944
    26  C    5.534473   4.682824   4.463366   4.430144   4.871472
    27  H    8.996367   8.076094   7.791698   7.643264   8.029930
    28  N    4.692875   4.021798   3.193687   3.166951   3.476887
    29  C    5.058309   4.014661   4.673147   4.896681   5.168101
    30  O    4.010526   2.890647   4.016865   4.450705   4.524032
    31  H    6.040947   4.913599   6.241676   6.553455   6.787098
    32  H    8.234870   7.267433   7.017362   7.119502   6.982694
    33  Cl   4.129705   3.448361   3.408656   4.159956   3.027987
    34  H    3.430998   4.321190   2.548887   2.744649   2.349801
    35  H    2.076764   2.980107   2.083970   2.183056   2.848339
    36  O    1.296577   2.199476   3.596436   4.288033   4.126779
    37  H    1.866770   2.285986   4.272630   5.008835   4.805617
    38  H    5.781074   5.046220   4.724301   4.506475   5.279205
    39  H    5.166775   4.488635   3.532544   3.597097   3.528420
    40  H    4.958281   4.497967   3.146725   2.804815   3.468409
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520170   0.000000
    18  H    5.699518   2.470494   0.000000
    19  H    5.647249   3.038727   1.759323   0.000000
    20  C    5.473591   2.116652   1.086024   1.083331   0.000000
    21  C    4.229579   1.087770   2.169362   2.175276   1.524477
    22  H    4.638899   3.047901   3.780701   2.601585   2.779118
    23  C    4.471223   2.133065   3.473653   2.786327   2.524011
    24  H    3.951286   2.514212   4.329034   3.796834   3.485182
    25  O    4.036024   3.956389   3.406995   2.450509   3.036739
    26  C    2.955700   2.088079   2.764570   2.903434   2.558493
    27  H    6.338252   2.415658   1.755070   1.754403   1.085218
    28  N    2.049683   2.548828   4.015938   4.315443   3.837163
    29  C    2.778288   3.433896   3.612724   3.097220   3.277283
    30  O    2.026173   4.331575   4.800815   4.282099   4.467279
    31  H    4.294743   4.876027   4.321148   3.237674   3.943922
    32  H    5.490343   2.442726   3.756053   3.115756   2.760756
    33  Cl   2.447001   5.131008   6.909368   6.532253   6.349831
    34  H    4.505461   7.964495   9.459073   9.877797   9.458761
    35  H    3.531195   7.276903   8.177109   8.586950   8.319406
    36  O    4.031455   8.482289   9.262515   9.183367   9.200173
    37  H    4.287518   8.715694   9.359503   9.120236   9.249270
    38  H    3.489371   2.495020   2.406088   3.035375   2.645121
    39  H    2.479658   2.398920   4.375518   4.547585   4.006904
    40  H    2.633230   2.686582   4.106337   4.785631   4.152556
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170220   0.000000
    23  C    1.525597   1.086625   0.000000
    24  H    2.188895   1.757989   1.086536   0.000000
    25  O    2.939032   2.791995   3.320539   3.844818   0.000000
    26  C    1.543511   2.888740   2.552919   2.780355   2.375611
    27  H    2.142574   3.117526   2.759653   3.758694   4.001406
    28  N    2.511108   3.696583   3.158175   2.857514   3.595124
    29  C    2.581828   2.802585   3.020904   3.225961   1.296788
    30  O    3.594111   3.519881   3.778418   3.668887   2.199850
    31  H    3.849026   3.325439   4.024056   4.454676   0.961444
    32  H    2.149396   1.752039   1.084588   1.748805   4.217594
    33  Cl   4.914560   4.580796   4.399299   3.458521   5.259220
    34  H    8.144661   8.905320   8.478186   7.727968   8.459466
    35  H    7.243899   8.094377   7.834948   7.336685   6.923645
    36  O    8.148483   8.337588   8.392669   7.860427   7.042207
    37  H    8.268258   8.256471   8.435779   7.953518   6.853844
    38  H    2.150832   3.783287   3.464693   3.812307   2.671515
    39  H    2.513576   3.452549   2.757409   2.194081   4.090329
    40  H    2.965217   4.525427   3.866966   3.625903   4.309687
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481528   0.000000
    28  N    1.475683   4.603222   0.000000
    29  C    1.510363   4.261856   2.404820   0.000000
    30  O    2.393713   5.420109   2.632036   1.216240   0.000000
    31  H    3.215399   4.863080   4.271060   1.866632   2.286273
    32  H    3.481950   2.552233   4.056450   4.064419   4.860309
    33  Cl   4.290046   6.944936   3.343793   4.156105   3.485272
    34  H    6.982874  10.219964   5.645381   7.205711   6.455095
    35  H    5.821369   9.240345   4.827427   5.808200   5.064600
    36  O    6.718983  10.170020   5.962725   6.108106   5.015560
    37  H    6.856162  10.234000   6.262598   6.046077   4.906373
    38  H    1.086301   3.634122   2.081377   2.074862   2.963956
    39  H    2.056723   4.587835   1.010109   2.962553   3.160073
    40  H    2.045331   4.872333   1.007591   3.193013   3.468387
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921600   0.000000
    33  Cl   5.455522   5.203369   0.000000
    34  H    8.696604   9.318517   5.119975   0.000000
    35  H    7.078591   8.808573   5.229045   2.496209   0.000000
    36  O    6.846280   9.440013   5.217953   3.961406   2.658092
    37  H    6.532014   9.497591   5.398425   4.877305   3.509225
    38  H    3.515961   4.279234   5.196265   7.188526   5.786741
    39  H    4.761558   3.546022   2.912872   5.821235   5.406711
    40  H    5.035299   4.639176   4.063008   5.437039   4.656323
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961465   0.000000
    38  H    6.910864   7.081899   0.000000
    39  H    6.454271   6.760780   2.864956   0.000000
    40  H    6.218225   6.634982   2.195244   1.614083   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.31D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803624    0.340459    0.888312
      2          6           0       -4.080738   -0.527043    0.854874
      3          6           0       -5.356479    0.283503    1.053022
      4          1           0       -5.297836    0.900191    1.945009
      5          1           0       -6.195279   -0.394770    1.171615
      6          1           0       -5.563176    0.926536    0.205986
      7          6           0       -4.158697   -1.405502   -0.390065
      8          1           0       -3.259726   -1.995391   -0.545449
      9          1           0       -4.325893   -0.808512   -1.282669
     10          1           0       -4.989062   -2.097162   -0.298361
     11          6           0       -2.531410    1.129616   -0.369876
     12          8           0       -1.447957    1.124490   -0.923058
     13          7           0       -1.591979   -0.449415    1.183424
     14          1           0       -1.383203   -0.388802    2.167290
     15          1           0       -1.757158   -1.426623    0.990324
     16         29           0       -0.004727    0.033532   -0.030460
     17          1           0        3.988860   -1.214934    1.679669
     18          1           0        5.253115    0.883461    1.998636
     19          1           0        5.555914    0.972528    0.267857
     20          6           0        5.346656    0.297584    1.088995
     21          6           0        4.095683   -0.536239    0.836338
     22          1           0        4.388234   -0.740010   -1.304397
     23          6           0        4.221140   -1.370110   -0.435025
     24          1           0        3.342452   -1.979880   -0.626469
     25          8           0        3.519025    1.858299   -0.767270
     26          6           0        2.797375    0.297756    0.872075
     27          1           0        6.199218   -0.363739    1.205130
     28          7           0        1.599920   -0.530179    1.113454
     29          6           0        2.526888    1.129811   -0.359070
     30          8           0        1.442579    1.145974   -0.909753
     31          1           0        3.263016    2.380948   -1.532563
     32          1           0        5.068071   -2.042224   -0.349568
     33         17           0       -0.021488   -1.973841   -1.429739
     34          1           0       -3.975411   -1.173838    1.723138
     35          1           0       -2.914922    1.085293    1.670688
     36          8           0       -3.523074    1.843679   -0.803267
     37          1           0       -3.268599    2.335904   -1.588997
     38          1           0        2.871388    1.015843    1.683817
     39          1           0        1.766550   -1.481121    0.816362
     40          1           0        1.414871   -0.572215    2.103015
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7302526      0.1661826      0.1579928
 Leave Link  202 at Fri Jul 30 20:05:36 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.0336288206 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2763
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.60D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    366.962 Ang**2
 GePol: Cavity volume                                =    401.416 Ang**3
 Leave Link  301 at Fri Jul 30 20:05:37 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 20:05:37 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 20:05:38 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001499    0.000011   -0.000049 Ang=  -0.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75437156584    
 Leave Link  401 at Fri Jul 30 20:05:43 2021, MaxMem=  4294967296 cpu:        86.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22902507.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for    309.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.75D-15 for   2503    299.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2744.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.42D-12 for   2341   2294.
 E= -2905.10118826852    
 DIIS: error= 2.87D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10118826852     IErMin= 1 ErrMin= 2.87D-04
 ErrMax= 2.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-04 BMatP= 4.21D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=2.81D-04 MaxDP=7.46D-02              OVMax= 1.79D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.37D-04    CP:  1.01D+00
 E= -2905.10133696857     Delta-E=       -0.000148700051 Rises=F Damp=F
 DIIS: error= 5.49D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10133696857     IErMin= 2 ErrMin= 5.49D-05
 ErrMax= 5.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 4.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.934D-01 0.109D+01
 Coeff:     -0.934D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=3.48D-03 DE=-1.49D-04 OVMax= 4.41D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  1.01D+00  1.07D+00
 E= -2905.10134094932     Delta-E=       -0.000003980754 Rises=F Damp=F
 DIIS: error= 3.23D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134094932     IErMin= 3 ErrMin= 3.23D-05
 ErrMax= 3.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.611D-01 0.536D+00 0.525D+00
 Coeff:     -0.611D-01 0.536D+00 0.525D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=5.78D-04 DE=-3.98D-06 OVMax= 2.36D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.90D-06    CP:  1.01D+00  1.07D+00  9.90D-01
 E= -2905.10134209862     Delta-E=       -0.000001149299 Rises=F Damp=F
 DIIS: error= 1.31D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134209862     IErMin= 4 ErrMin= 1.31D-05
 ErrMax= 1.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 7.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-02 0.256D-01 0.211D+00 0.772D+00
 Coeff:     -0.866D-02 0.256D-01 0.211D+00 0.772D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=2.57D-04 DE=-1.15D-06 OVMax= 9.60D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  1.01D+00  1.07D+00  1.07D+00  1.05D+00
 E= -2905.10134219614     Delta-E=       -0.000000097514 Rises=F Damp=F
 DIIS: error= 9.18D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134219614     IErMin= 5 ErrMin= 9.18D-06
 ErrMax= 9.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 6.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-02-0.470D-01 0.646D-01 0.441D+00 0.539D+00
 Coeff:      0.192D-02-0.470D-01 0.646D-01 0.441D+00 0.539D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.00D-07 MaxDP=6.37D-05 DE=-9.75D-08 OVMax= 6.70D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.94D-07    CP:  1.01D+00  1.07D+00  1.09D+00  1.04D+00  9.15D-01
 E= -2905.10134222791     Delta-E=       -0.000000031779 Rises=F Damp=F
 DIIS: error= 8.08D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134222791     IErMin= 6 ErrMin= 8.08D-06
 ErrMax= 8.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-02-0.180D-01 0.405D-02 0.845D-01 0.184D+00 0.744D+00
 Coeff:      0.131D-02-0.180D-01 0.405D-02 0.845D-01 0.184D+00 0.744D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.53D-07 MaxDP=6.16D-05 DE=-3.18D-08 OVMax= 7.36D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.94D-07    CP:  1.01D+00  1.07D+00  1.09D+00  1.05D+00  9.96D-01
                    CP:  1.06D+00
 E= -2905.10134224428     Delta-E=       -0.000000016363 Rises=F Damp=F
 DIIS: error= 7.59D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134224428     IErMin= 7 ErrMin= 7.59D-06
 ErrMax= 7.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-03 0.985D-02-0.224D-01-0.129D+00-0.132D+00 0.310D+00
 Coeff-Com:  0.964D+00
 Coeff:     -0.143D-03 0.985D-02-0.224D-01-0.129D+00-0.132D+00 0.310D+00
 Coeff:      0.964D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=4.27D-05 DE=-1.64D-08 OVMax= 1.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.22D-07    CP:  1.01D+00  1.07D+00  1.09D+00  1.05D+00  1.07D+00
                    CP:  1.33D+00  1.54D+00
 E= -2905.10134226537     Delta-E=       -0.000000021093 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134226537     IErMin= 8 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 1.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.197D-01-0.548D-02-0.973D-01-0.205D+00-0.768D+00
 Coeff-Com:  0.105D+00 0.195D+01
 Coeff:     -0.135D-02 0.197D-01-0.548D-02-0.973D-01-0.205D+00-0.768D+00
 Coeff:      0.105D+00 0.195D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.35D-07 MaxDP=1.35D-04 DE=-2.11D-08 OVMax= 2.57D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.01D+00  1.07D+00  1.09D+00  1.05D+00  1.18D+00
                    CP:  1.82D+00  2.95D+00  2.79D+00
 E= -2905.10134230380     Delta-E=       -0.000000038430 Rises=F Damp=F
 DIIS: error= 4.34D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134230380     IErMin= 9 ErrMin= 4.34D-06
 ErrMax= 4.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 8.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03-0.553D-02 0.211D-01 0.101D+00 0.869D-01-0.511D+00
 Coeff-Com: -0.860D+00 0.395D+00 0.177D+01
 Coeff:     -0.124D-03-0.553D-02 0.211D-01 0.101D+00 0.869D-01-0.511D+00
 Coeff:     -0.860D+00 0.395D+00 0.177D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.85D-07 MaxDP=1.62D-04 DE=-3.84D-08 OVMax= 3.38D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.19D-07    CP:  1.01D+00  1.07D+00  1.08D+00  1.04D+00  1.29D+00
                    CP:  2.18D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2905.10134233165     Delta-E=       -0.000000027851 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134233165     IErMin=10 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 4.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.489D-03-0.100D-01 0.104D-01 0.757D-01 0.110D+00 0.986D-01
 Coeff-Com: -0.360D+00-0.593D+00 0.665D+00 0.100D+01
 Coeff:      0.489D-03-0.100D-01 0.104D-01 0.757D-01 0.110D+00 0.986D-01
 Coeff:     -0.360D+00-0.593D+00 0.665D+00 0.100D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.34D-07 MaxDP=7.22D-05 DE=-2.79D-08 OVMax= 1.42D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.31D+00
                    CP:  2.36D+00  3.00D+00  3.00D+00  2.78D+00  1.45D+00
 E= -2905.10134233574     Delta-E=       -0.000000004092 Rises=F Damp=F
 DIIS: error= 6.19D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10134233574     IErMin=11 ErrMin= 6.19D-07
 ErrMax= 6.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 9.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.135D-02-0.798D-03 0.302D-03 0.106D-01 0.986D-01
 Coeff-Com:  0.658D-01-0.191D+00-0.141D+00 0.208D+00 0.951D+00
 Coeff:      0.127D-03-0.135D-02-0.798D-03 0.302D-03 0.106D-01 0.986D-01
 Coeff:      0.658D-01-0.191D+00-0.141D+00 0.208D+00 0.951D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.92D-08 MaxDP=1.45D-05 DE=-4.09D-09 OVMax= 2.35D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.89D-08    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.32D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  2.93D+00  1.53D+00
                    CP:  1.27D+00
 E= -2905.10134233601     Delta-E=       -0.000000000267 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10134233601     IErMin=12 ErrMin= 5.29D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-04 0.143D-02-0.237D-02-0.152D-01-0.171D-01 0.207D-01
 Coeff-Com:  0.102D+00 0.340D-01-0.191D+00-0.109D+00 0.416D+00 0.759D+00
 Coeff:     -0.430D-04 0.143D-02-0.237D-02-0.152D-01-0.171D-01 0.207D-01
 Coeff:      0.102D+00 0.340D-01-0.191D+00-0.109D+00 0.416D+00 0.759D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.16D-08 MaxDP=4.81D-06 DE=-2.67D-10 OVMax= 7.48D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.33D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  2.97D+00  1.56D+00
                    CP:  1.28D+00  1.33D+00
 E= -2905.10134233620     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 4.88D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10134233620     IErMin=13 ErrMin= 4.88D-07
 ErrMax= 4.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-11 BMatP= 8.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.449D-04 0.593D-03 0.889D-05-0.186D-02-0.525D-02-0.284D-01
 Coeff-Com: -0.917D-02 0.627D-01 0.230D-01-0.733D-01-0.252D+00 0.763D-01
 Coeff-Com:  0.121D+01
 Coeff:     -0.449D-04 0.593D-03 0.889D-05-0.186D-02-0.525D-02-0.284D-01
 Coeff:     -0.917D-02 0.627D-01 0.230D-01-0.733D-01-0.252D+00 0.763D-01
 Coeff:      0.121D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=6.68D-06 DE=-1.87D-10 OVMax= 8.70D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.33D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.37D+00  1.66D+00  1.74D+00
 E= -2905.10134233632     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 4.32D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10134233632     IErMin=14 ErrMin= 4.32D-07
 ErrMax= 4.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 5.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-04-0.152D-02 0.279D-02 0.173D-01 0.182D-01-0.291D-01
 Coeff-Com: -0.124D+00-0.224D-01 0.227D+00 0.107D+00-0.565D+00-0.862D+00
 Coeff-Com:  0.362D+00 0.187D+01
 Coeff:      0.381D-04-0.152D-02 0.279D-02 0.173D-01 0.182D-01-0.291D-01
 Coeff:     -0.124D+00-0.224D-01 0.227D+00 0.107D+00-0.565D+00-0.862D+00
 Coeff:      0.362D+00 0.187D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.13D-08 MaxDP=1.36D-05 DE=-1.19D-10 OVMax= 1.90D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.34D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.51D+00  2.29D+00  3.00D+00  3.00D+00
 E= -2905.10134233647     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10134233647     IErMin=15 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 4.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.897D-04-0.198D-02 0.218D-02 0.160D-01 0.214D-01 0.176D-01
 Coeff-Com: -0.837D-01-0.102D+00 0.144D+00 0.178D+00-0.108D+00-0.771D+00
 Coeff-Com: -0.128D+01 0.141D+01 0.156D+01
 Coeff:      0.897D-04-0.198D-02 0.218D-02 0.160D-01 0.214D-01 0.176D-01
 Coeff:     -0.837D-01-0.102D+00 0.144D+00 0.178D+00-0.108D+00-0.771D+00
 Coeff:     -0.128D+01 0.141D+01 0.156D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.83D-05 DE=-1.56D-10 OVMax= 3.03D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.40D-08    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.35D+00
                    CP:  2.45D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10134233680     Delta-E=       -0.000000000324 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10134233680     IErMin=16 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-12 BMatP= 2.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-06 0.271D-03-0.762D-03-0.411D-02-0.351D-02 0.155D-01
 Coeff-Com:  0.331D-01-0.801D-02-0.651D-01-0.130D-01 0.207D+00 0.212D+00
 Coeff-Com: -0.350D+00-0.543D+00 0.283D+00 0.124D+01
 Coeff:     -0.124D-06 0.271D-03-0.762D-03-0.411D-02-0.351D-02 0.155D-01
 Coeff:      0.331D-01-0.801D-02-0.651D-01-0.130D-01 0.207D+00 0.212D+00
 Coeff:     -0.350D+00-0.543D+00 0.283D+00 0.124D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.11D-08 MaxDP=1.02D-05 DE=-3.24D-10 OVMax= 1.41D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.36D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00
 E= -2905.10134233676     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 4.11D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10134233680     IErMin=17 ErrMin= 4.11D-08
 ErrMax= 4.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 5.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-04 0.437D-03-0.663D-03-0.401D-02-0.518D-02 0.262D-02
 Coeff-Com:  0.226D-01 0.171D-01-0.449D-01-0.349D-01 0.818D-01 0.200D+00
 Coeff-Com:  0.119D+00-0.411D+00-0.189D+00 0.377D+00 0.869D+00
 Coeff:     -0.159D-04 0.437D-03-0.663D-03-0.401D-02-0.518D-02 0.262D-02
 Coeff:      0.226D-01 0.171D-01-0.449D-01-0.349D-01 0.818D-01 0.200D+00
 Coeff:      0.119D+00-0.411D+00-0.189D+00 0.377D+00 0.869D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.19D-08 MaxDP=1.78D-06 DE= 3.73D-11 OVMax= 2.43D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.16D-09    CP:  1.01D+00  1.07D+00  1.07D+00  1.03D+00  1.36D+00
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.18D+00
 E= -2905.10134233679     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10134233680     IErMin=18 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.360D-07-0.703D-04 0.179D-03 0.109D-02 0.869D-03-0.360D-02
 Coeff-Com: -0.909D-02 0.255D-02 0.164D-01 0.334D-02-0.525D-01-0.567D-01
 Coeff-Com:  0.865D-01 0.146D+00-0.706D-01-0.325D+00-0.331D-01 0.129D+01
 Coeff:      0.360D-07-0.703D-04 0.179D-03 0.109D-02 0.869D-03-0.360D-02
 Coeff:     -0.909D-02 0.255D-02 0.164D-01 0.334D-02-0.525D-01-0.567D-01
 Coeff:      0.865D-01 0.146D+00-0.706D-01-0.325D+00-0.331D-01 0.129D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.83D-09 MaxDP=8.16D-07 DE=-3.64D-11 OVMax= 7.02D-07

 Error on total polarization charges =  0.01637
 SCF Done:  E(UBHandHLYP) =  -2905.10134234     A.U. after   18 cycles
            NFock= 18  Conv=0.48D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695943514D+03 PE=-1.118657454150D+04 EE= 3.224743626824D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 20:14:26 2021, MaxMem=  4294967296 cpu:      8323.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96336862D+02


 **** Warning!!: The largest beta MO coefficient is  0.95918135D+02

 Leave Link  801 at Fri Jul 30 20:14:26 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 20:14:28 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 20:14:28 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 20:28:58 2021, MaxMem=  4294967296 cpu:     13904.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.09D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.30D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 8.11D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-03 4.02D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-05 7.00D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-07 7.78D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.86D-09 6.78D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-11 4.85D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.42D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.26D-15 4.16D-09.
      3 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.52D-16 1.81D-09.
      3 vectors produced by pass 11 Test12= 8.78D-14 1.00D-09 XBig12= 6.34D-15 5.61D-09.
      1 vectors produced by pass 12 Test12= 8.78D-14 1.00D-09 XBig12= 6.74D-16 1.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   870 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul 30 21:58:42 2021, MaxMem=  4294967296 cpu:     86131.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Fri Jul 30 21:59:01 2021, MaxMem=  4294967296 cpu:       296.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul 30 21:59:01 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul 30 22:09:01 2021, MaxMem=  4294967296 cpu:      9602.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.64307061D-02 3.04987884D+00 4.21985478D+00
 Polarizability= 2.47447457D+02-1.07940310D-01 2.03219674D+02
                 1.79867334D-01-1.47453028D+00 2.00248855D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003883    0.000001488    0.000003407
      2        6           0.000000623    0.000003334    0.000000795
      3        6           0.000002479   -0.000001314    0.000006443
      4        1          -0.000000482    0.000005329    0.000007034
      5        1           0.000000335    0.000001478    0.000005127
      6        1           0.000001205    0.000006018    0.000003435
      7        6          -0.000006442   -0.000000901   -0.000008525
      8        1          -0.000002019   -0.000008691   -0.000004153
      9        1          -0.000000774   -0.000002427   -0.000004399
     10        1          -0.000002940   -0.000006133   -0.000000675
     11        6           0.000006955    0.000001157    0.000008757
     12        8           0.000004642    0.000006857    0.000004711
     13        7           0.000008146   -0.000008434    0.000000163
     14        1           0.000000198    0.000000142    0.000006508
     15        1          -0.000006739   -0.000001963    0.000002007
     16       29          -0.000019527    0.000007887   -0.000012296
     17        1          -0.000001442   -0.000004565    0.000002645
     18        1          -0.000000402    0.000001139    0.000003718
     19        1           0.000000545    0.000002334   -0.000001754
     20        6          -0.000000586   -0.000000040    0.000000732
     21        6           0.000000759   -0.000000610    0.000000362
     22        1          -0.000000360   -0.000002364   -0.000005788
     23        6          -0.000003073   -0.000003342   -0.000007560
     24        1           0.000001371   -0.000005493   -0.000003329
     25        8           0.000000104    0.000004154   -0.000006263
     26        6          -0.000000382    0.000002386    0.000000072
     27        1          -0.000000167   -0.000002564    0.000000479
     28        7           0.000007762   -0.000003224    0.000011212
     29        6          -0.000000137    0.000001460   -0.000000618
     30        8           0.000013074    0.000002644   -0.000009659
     31        1           0.000002108    0.000008236   -0.000006057
     32        1          -0.000000400   -0.000007101   -0.000003641
     33       17          -0.000000262   -0.000003443   -0.000006856
     34        1          -0.000000917   -0.000005643    0.000005152
     35        1          -0.000002283    0.000003348    0.000001874
     36        8           0.000002581    0.000007333   -0.000000767
     37        1          -0.000000190    0.000008154   -0.000003691
     38        1          -0.000000116    0.000002621    0.000001917
     39        1           0.000002177   -0.000005805    0.000002101
     40        1          -0.000001539   -0.000003446    0.000007378
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019527 RMS     0.000004921
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul 30 22:09:02 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000019796 RMS     0.000003198
 Search for a local minimum.
 Step number  19 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .31978D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.19D-07 DEPred=-2.89D-06 R= 7.59D-02
 Trust test= 7.59D-02 RLast= 3.92D-02 DXMaxT set to 3.15D-01
 ITU= -1  1  1  0 -1  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00064   0.00092   0.00119   0.00192   0.00210
     Eigenvalues ---    0.00218   0.00250   0.00280   0.00317   0.00342
     Eigenvalues ---    0.00663   0.00836   0.00856   0.01176   0.01219
     Eigenvalues ---    0.01565   0.01701   0.01992   0.02008   0.02557
     Eigenvalues ---    0.02951   0.03091   0.03499   0.03532   0.03839
     Eigenvalues ---    0.03882   0.04098   0.04249   0.04492   0.04585
     Eigenvalues ---    0.04614   0.04713   0.04722   0.04770   0.04797
     Eigenvalues ---    0.04831   0.04860   0.04891   0.04914   0.04934
     Eigenvalues ---    0.05029   0.05065   0.05085   0.05210   0.05422
     Eigenvalues ---    0.05656   0.05791   0.05842   0.06386   0.07911
     Eigenvalues ---    0.08142   0.09275   0.09379   0.12666   0.12700
     Eigenvalues ---    0.12881   0.13028   0.13191   0.13729   0.13982
     Eigenvalues ---    0.14433   0.14569   0.15201   0.15286   0.15740
     Eigenvalues ---    0.15873   0.16159   0.16238   0.17666   0.17848
     Eigenvalues ---    0.18864   0.19457   0.19477   0.19651   0.21257
     Eigenvalues ---    0.21395   0.23824   0.24740   0.27506   0.27739
     Eigenvalues ---    0.30527   0.30628   0.31418   0.31688   0.31928
     Eigenvalues ---    0.32203   0.34129   0.34377   0.34973   0.35017
     Eigenvalues ---    0.35033   0.35058   0.35192   0.35194   0.35312
     Eigenvalues ---    0.35340   0.35537   0.35645   0.36078   0.36159
     Eigenvalues ---    0.36194   0.36234   0.36992   0.37208   0.46751
     Eigenvalues ---    0.46931   0.47752   0.47836   0.49914   0.50373
     Eigenvalues ---    0.54985   0.55023   0.80527   0.81399
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-8.97934998D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.36D-04 SmlDif=  1.00D-05
 RMS Error=  0.2093176495D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.05277    0.00125   -0.04812   -0.00053   -0.00537
 Iteration  1 RMS(Cart)=  0.00073355 RMS(Int)=  0.00000290
 Iteration  2 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000290
 ITry= 1 IFail=0 DXMaxC= 3.69D-03 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91820   0.00001   0.00002   0.00001   0.00003   2.91824
    R2        2.85337   0.00001   0.00000   0.00001   0.00001   2.85337
    R3        2.78956   0.00001   0.00002   0.00002   0.00004   2.78960
    R4        2.05214   0.00000  -0.00001  -0.00001  -0.00001   2.05212
    R5        2.88068   0.00000   0.00000   0.00001   0.00000   2.88068
    R6        2.88308   0.00000   0.00000   0.00000   0.00000   2.88308
    R7        2.05565   0.00000   0.00000   0.00001   0.00001   2.05566
    R8        2.05223   0.00000   0.00000   0.00000  -0.00001   2.05222
    R9        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R10        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R11        2.05300   0.00000  -0.00001   0.00000  -0.00001   2.05299
   R12        2.05372   0.00000   0.00001   0.00000   0.00001   2.05373
   R13        2.04956   0.00000   0.00000   0.00000   0.00000   2.04956
   R14        2.29888   0.00000  -0.00001   0.00001   0.00000   2.29888
   R15        2.45017   0.00000   0.00001   0.00000   0.00001   2.45018
   R16        3.81230   0.00000   0.00009  -0.00004   0.00006   3.81236
   R17        1.90409   0.00000   0.00000   0.00000   0.00000   1.90409
   R18        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   R19        3.88481   0.00001   0.00003  -0.00004  -0.00001   3.88480
   R20        3.87334   0.00001   0.00009   0.00013   0.00022   3.87356
   R21        3.82891   0.00001   0.00018   0.00003   0.00021   3.82912
   R22        4.62416   0.00000  -0.00032   0.00003  -0.00029   4.62387
   R23        2.05559   0.00000   0.00000   0.00000   0.00000   2.05559
   R24        2.05229   0.00000   0.00000   0.00000   0.00000   2.05229
   R25        2.04720   0.00000   0.00000   0.00000   0.00000   2.04720
   R26        2.88084   0.00000   0.00000   0.00000   0.00000   2.88084
   R27        2.05076   0.00000   0.00000   0.00000   0.00000   2.05076
   R28        2.88296   0.00000   0.00000   0.00001   0.00001   2.88297
   R29        2.91681   0.00000   0.00001  -0.00001   0.00000   2.91681
   R30        2.05342   0.00000   0.00000   0.00000   0.00000   2.05342
   R31        2.05326   0.00000   0.00000   0.00000   0.00000   2.05325
   R32        2.04958   0.00000   0.00000   0.00000   0.00000   2.04957
   R33        2.45057   0.00000   0.00000   0.00000   0.00001   2.45058
   R34        1.81687   0.00000   0.00000   0.00000   0.00000   1.81686
   R35        2.78864   0.00000   0.00000  -0.00002  -0.00002   2.78862
   R36        2.85417   0.00000  -0.00002  -0.00002  -0.00003   2.85414
   R37        2.05281   0.00000  -0.00001   0.00000  -0.00001   2.05280
   R38        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   R39        1.90407   0.00000   0.00000   0.00000   0.00000   1.90407
   R40        2.29836   0.00000  -0.00001   0.00000  -0.00001   2.29835
   R41        1.81690   0.00000   0.00000   0.00000   0.00000   1.81690
    A1        2.00938   0.00001  -0.00011   0.00007  -0.00003   2.00934
    A2        1.96336   0.00000  -0.00003   0.00000  -0.00002   1.96333
    A3        1.89246  -0.00001   0.00001  -0.00009  -0.00008   1.89238
    A4        1.87367  -0.00001   0.00003   0.00001   0.00003   1.87370
    A5        1.83417   0.00000   0.00007   0.00000   0.00007   1.83424
    A6        1.88294   0.00000   0.00005   0.00000   0.00005   1.88299
    A7        1.97208  -0.00001   0.00000  -0.00001  -0.00001   1.97207
    A8        1.96426   0.00002   0.00001   0.00005   0.00006   1.96431
    A9        1.80972   0.00000   0.00000  -0.00002  -0.00003   1.80969
   A10        1.94923   0.00000  -0.00001  -0.00002  -0.00004   1.94919
   A11        1.86861   0.00001   0.00000   0.00000   0.00001   1.86862
   A12        1.89010  -0.00001   0.00001   0.00001   0.00002   1.89012
   A13        1.94283   0.00000   0.00001   0.00002   0.00003   1.94286
   A14        1.90575   0.00000  -0.00001  -0.00001  -0.00002   1.90573
   A15        1.95373   0.00000   0.00000   0.00000  -0.00001   1.95372
   A16        1.88273   0.00000   0.00001   0.00000   0.00001   1.88273
   A17        1.89171   0.00000   0.00000   0.00000  -0.00001   1.89170
   A18        1.88488   0.00000   0.00000   0.00000  -0.00001   1.88487
   A19        1.96825   0.00000   0.00002  -0.00001   0.00000   1.96825
   A20        1.94097   0.00000   0.00000  -0.00001  -0.00001   1.94096
   A21        1.91487   0.00000  -0.00001  -0.00001  -0.00002   1.91484
   A22        1.88399   0.00000   0.00000   0.00000  -0.00001   1.88399
   A23        1.87481   0.00000   0.00001   0.00001   0.00003   1.87484
   A24        1.87756   0.00000  -0.00002   0.00003   0.00000   1.87756
   A25        2.13800   0.00000   0.00004   0.00001   0.00004   2.13804
   A26        2.01360   0.00000  -0.00004   0.00000  -0.00003   2.01357
   A27        2.13117   0.00000   0.00000  -0.00001  -0.00001   2.13116
   A28        2.02443   0.00000  -0.00001  -0.00001  -0.00002   2.02440
   A29        1.91038   0.00000   0.00001  -0.00001   0.00001   1.91039
   A30        1.92341   0.00000  -0.00002  -0.00002  -0.00004   1.92337
   A31        1.97142   0.00000   0.00005   0.00000   0.00003   1.97145
   A32        1.85340   0.00000  -0.00001  -0.00001  -0.00002   1.85338
   A33        1.98500   0.00000  -0.00002  -0.00007  -0.00008   1.98492
   A34        1.81393   0.00000  -0.00002   0.00011   0.00009   1.81403
   A35        1.40599   0.00000   0.00000   0.00004   0.00003   1.40603
   A36        2.84291  -0.00001  -0.00058  -0.00038  -0.00096   2.84195
   A37        1.59289   0.00000  -0.00014  -0.00008  -0.00021   1.59269
   A38        1.75759   0.00000   0.00022   0.00032   0.00055   1.75814
   A39        1.78269   0.00000  -0.00004   0.00007   0.00004   1.78272
   A40        2.78402   0.00000  -0.00020   0.00034   0.00014   2.78416
   A41        1.71090   0.00000   0.00008   0.00006   0.00014   1.71104
   A42        1.40400   0.00000  -0.00009  -0.00006  -0.00014   1.40386
   A43        1.66984   0.00000   0.00036   0.00002   0.00038   1.67023
   A44        1.77944   0.00000   0.00012  -0.00041  -0.00029   1.77915
   A45        1.89168   0.00000   0.00000   0.00000   0.00000   1.89168
   A46        1.94250   0.00000  -0.00001  -0.00001  -0.00002   1.94248
   A47        1.88260   0.00000   0.00000   0.00000   0.00000   1.88260
   A48        1.95374   0.00000  -0.00001   0.00001   0.00000   1.95374
   A49        1.88497   0.00000   0.00000   0.00000   0.00000   1.88498
   A50        1.90614   0.00000   0.00002   0.00000   0.00002   1.90616
   A51        1.86853   0.00000   0.00001  -0.00001   0.00000   1.86854
   A52        1.88928   0.00000   0.00000   0.00001   0.00001   1.88929
   A53        1.80963   0.00000   0.00001   0.00000   0.00001   1.80964
   A54        1.94937   0.00000   0.00001   0.00002   0.00003   1.94939
   A55        1.97236   0.00000  -0.00005   0.00002  -0.00003   1.97233
   A56        1.96470   0.00000   0.00002  -0.00003  -0.00001   1.96469
   A57        1.94168   0.00000  -0.00001   0.00000  -0.00001   1.94167
   A58        1.96826   0.00000  -0.00001   0.00000   0.00000   1.96825
   A59        1.91481   0.00000   0.00000   0.00001   0.00001   1.91482
   A60        1.88474   0.00000   0.00000   0.00000   0.00000   1.88474
   A61        1.87790   0.00000   0.00000   0.00000   0.00000   1.87791
   A62        1.87298   0.00000   0.00001  -0.00001   0.00000   1.87299
   A63        1.93074   0.00000   0.00001   0.00000   0.00000   1.93074
   A64        1.96404   0.00000   0.00002  -0.00001   0.00002   1.96406
   A65        2.01465   0.00000  -0.00008   0.00001  -0.00006   2.01459
   A66        1.89354   0.00000   0.00000   0.00002   0.00002   1.89356
   A67        1.87244   0.00000  -0.00001   0.00000  -0.00001   1.87243
   A68        1.87962   0.00000   0.00001  -0.00002  -0.00001   1.87961
   A69        1.83086   0.00000   0.00007  -0.00001   0.00006   1.83092
   A70        1.97108   0.00000   0.00003   0.00000   0.00002   1.97110
   A71        1.79662   0.00000   0.00017  -0.00007   0.00009   1.79672
   A72        1.99962   0.00000  -0.00013   0.00009  -0.00003   1.99959
   A73        1.92433   0.00000  -0.00002  -0.00002  -0.00003   1.92430
   A74        1.91036   0.00000  -0.00001  -0.00002  -0.00002   1.91034
   A75        1.85446   0.00000  -0.00003   0.00001  -0.00002   1.85444
   A76        2.01423   0.00000  -0.00002   0.00002   0.00000   2.01423
   A77        2.13187   0.00000   0.00002   0.00000   0.00002   2.13189
   A78        2.13655   0.00000   0.00000  -0.00002  -0.00002   2.13653
   A79        2.01865   0.00000   0.00001   0.00005   0.00005   2.01870
   A80        1.93123   0.00000   0.00001   0.00000   0.00001   1.93124
    D1       -1.34747   0.00000   0.00013   0.00022   0.00035  -1.34712
    D2        0.88025   0.00000   0.00012   0.00022   0.00033   0.88058
    D3        2.91884   0.00001   0.00013   0.00024   0.00036   2.91921
    D4        2.78162   0.00000   0.00021   0.00014   0.00035   2.78197
    D5       -1.27385   0.00000   0.00019   0.00014   0.00034  -1.27351
    D6        0.76475   0.00000   0.00021   0.00016   0.00037   0.76512
    D7        0.70065   0.00000   0.00016   0.00020   0.00036   0.70101
    D8        2.92837   0.00000   0.00015   0.00020   0.00035   2.92871
    D9       -1.31622   0.00000   0.00016   0.00022   0.00038  -1.31585
   D10       -2.27814   0.00000   0.00070   0.00003   0.00073  -2.27740
   D11        0.89399   0.00000   0.00064   0.00003   0.00066   0.89465
   D12       -0.07718   0.00000   0.00060   0.00010   0.00070  -0.07648
   D13        3.09494   0.00000   0.00054   0.00009   0.00063   3.09557
   D14        1.92430   0.00000   0.00070   0.00011   0.00081   1.92511
   D15       -1.18676   0.00000   0.00063   0.00010   0.00074  -1.18602
   D16       -1.68453   0.00001  -0.00061  -0.00032  -0.00093  -1.68546
   D17        0.34759   0.00000  -0.00063  -0.00034  -0.00097   0.34662
   D18        2.36781   0.00001  -0.00063  -0.00022  -0.00085   2.36695
   D19        2.37063   0.00000  -0.00047  -0.00042  -0.00089   2.36974
   D20       -1.88043  -0.00001  -0.00049  -0.00044  -0.00093  -1.88136
   D21        0.13979   0.00000  -0.00049  -0.00032  -0.00082   0.13897
   D22        0.40198   0.00000  -0.00058  -0.00043  -0.00101   0.40097
   D23        2.43410   0.00000  -0.00060  -0.00045  -0.00105   2.43305
   D24       -1.82887   0.00000  -0.00061  -0.00033  -0.00094  -1.82981
   D25       -0.91428   0.00001   0.00008   0.00000   0.00009  -0.91420
   D26       -2.99103   0.00000   0.00008   0.00000   0.00007  -2.99096
   D27        1.20596   0.00001   0.00009   0.00001   0.00010   1.20606
   D28        3.13333  -0.00001   0.00009  -0.00003   0.00005   3.13338
   D29        1.05658  -0.00001   0.00008  -0.00004   0.00004   1.05662
   D30       -1.02961  -0.00001   0.00009  -0.00002   0.00007  -1.02955
   D31        1.06711   0.00000   0.00008  -0.00003   0.00005   1.06716
   D32       -1.00964   0.00000   0.00007  -0.00004   0.00004  -1.00960
   D33       -3.09583   0.00000   0.00008  -0.00002   0.00006  -3.09577
   D34        0.90710   0.00001   0.00006   0.00007   0.00013   0.90723
   D35       -1.21210   0.00000   0.00004   0.00009   0.00014  -1.21196
   D36        2.99607   0.00000   0.00008   0.00007   0.00015   2.99622
   D37       -3.13634   0.00000   0.00005   0.00008   0.00013  -3.13621
   D38        1.02765   0.00000   0.00004   0.00010   0.00014   1.02778
   D39       -1.04737   0.00000   0.00007   0.00008   0.00015  -1.04722
   D40       -1.08299   0.00000   0.00005   0.00007   0.00012  -1.08287
   D41        3.08099   0.00000   0.00004   0.00009   0.00013   3.08112
   D42        1.00597   0.00000   0.00007   0.00007   0.00014   1.00612
   D43       -0.02879   0.00000  -0.00039   0.00018  -0.00021  -0.02901
   D44        3.08023   0.00000  -0.00033   0.00019  -0.00014   3.08009
   D45        3.11257   0.00000   0.00006   0.00004   0.00010   3.11267
   D46        0.00138   0.00000   0.00000   0.00003   0.00003   0.00141
   D47        0.08773   0.00000   0.00005  -0.00029  -0.00024   0.08750
   D48       -1.66848   0.00000   0.00047  -0.00051  -0.00004  -1.66852
   D49       -2.72426   0.00000   0.00021  -0.00068  -0.00047  -2.72473
   D50        1.77141   0.00000   0.00010  -0.00027  -0.00017   1.77124
   D51       -0.12692   0.00000   0.00028   0.00033   0.00061  -0.12631
   D52        2.71434  -0.00001  -0.00032  -0.00004  -0.00037   2.71397
   D53        1.05287   0.00000   0.00012  -0.00024  -0.00012   1.05275
   D54       -1.86517   0.00000   0.00006   0.00001   0.00007  -1.86510
   D55       -2.31810   0.00000   0.00024   0.00040   0.00064  -2.31746
   D56        0.52316  -0.00001  -0.00036   0.00002  -0.00034   0.52282
   D57       -1.13831   0.00000   0.00008  -0.00017  -0.00009  -1.13840
   D58        2.22684   0.00000   0.00002   0.00007   0.00010   2.22693
   D59        1.95765   0.00000   0.00027   0.00037   0.00064   1.95829
   D60       -1.48427  -0.00001  -0.00034   0.00000  -0.00034  -1.48461
   D61        3.13744   0.00000   0.00011  -0.00020  -0.00009   3.13735
   D62        0.21940   0.00000   0.00005   0.00005   0.00010   0.21950
   D63       -0.90361   0.00000   0.00007  -0.00011  -0.00003  -0.90364
   D64       -2.97842   0.00000  -0.00002  -0.00004  -0.00006  -2.97848
   D65        1.29964   0.00000  -0.00003  -0.00005  -0.00007   1.29957
   D66       -2.60316   0.00000   0.00061  -0.00026   0.00035  -2.60281
   D67        1.60521   0.00000   0.00051  -0.00019   0.00033   1.60554
   D68       -0.39991   0.00000   0.00051  -0.00020   0.00031  -0.39960
   D69        0.17715   0.00000   0.00038   0.00009   0.00048   0.17763
   D70       -1.89766   0.00000   0.00029   0.00016   0.00045  -1.89721
   D71        2.38041   0.00000   0.00028   0.00015   0.00044   2.38084
   D72        1.94354   0.00000   0.00045  -0.00033   0.00011   1.94366
   D73       -0.13127   0.00000   0.00035  -0.00026   0.00009  -0.13118
   D74       -2.13639   0.00000   0.00035  -0.00027   0.00007  -2.13632
   D75        2.75824  -0.00001  -0.00110  -0.00036  -0.00147   2.75676
   D76        1.60956  -0.00001  -0.00095   0.00015  -0.00080   1.60876
   D77       -0.12065   0.00000  -0.00056   0.00000  -0.00056  -0.12121
   D78       -1.75835   0.00000  -0.00090  -0.00008  -0.00098  -1.75933
   D79       -1.06983   0.00000   0.00013  -0.00005   0.00009  -1.06975
   D80       -3.13509   0.00000   0.00012  -0.00006   0.00006  -3.13503
   D81        0.91155   0.00000   0.00013  -0.00004   0.00009   0.91164
   D82        3.09337   0.00000   0.00015  -0.00004   0.00011   3.09348
   D83        1.02812   0.00000   0.00014  -0.00006   0.00008   1.02820
   D84       -1.20843   0.00000   0.00015  -0.00004   0.00011  -1.20832
   D85        1.00680   0.00000   0.00014  -0.00005   0.00009   1.00689
   D86       -1.05845   0.00000   0.00013  -0.00007   0.00006  -1.05839
   D87        2.98819   0.00000   0.00014  -0.00005   0.00009   2.98828
   D88       -3.08435   0.00000   0.00018  -0.00013   0.00004  -3.08431
   D89        1.07813   0.00000   0.00019  -0.00013   0.00005   1.07818
   D90       -1.00849   0.00000   0.00017  -0.00013   0.00004  -1.00845
   D91       -1.03153   0.00000   0.00019  -0.00013   0.00007  -1.03146
   D92        3.13095   0.00000   0.00020  -0.00013   0.00008   3.13103
   D93        1.04433   0.00000   0.00019  -0.00012   0.00007   1.04440
   D94        1.20909   0.00000   0.00015  -0.00012   0.00003   1.20913
   D95       -0.91161   0.00000   0.00016  -0.00012   0.00004  -0.91157
   D96       -2.99823   0.00000   0.00015  -0.00011   0.00003  -2.99820
   D97       -0.76531   0.00000   0.00022   0.00001   0.00022  -0.76509
   D98       -2.92257   0.00000   0.00027   0.00000   0.00028  -2.92229
   D99        1.31265   0.00000   0.00024  -0.00001   0.00023   1.31288
   D100      -2.78217   0.00000   0.00022   0.00001   0.00023  -2.78194
   D101       1.34376   0.00000   0.00028   0.00000   0.00028   1.34404
   D102      -0.70420   0.00000   0.00024  -0.00001   0.00024  -0.70397
   D103       1.27248   0.00000   0.00023   0.00000   0.00023   1.27271
   D104      -0.88478   0.00000   0.00029   0.00000   0.00029  -0.88449
   D105      -2.93274   0.00000   0.00025  -0.00001   0.00024  -2.93250
   D106      -3.10628   0.00000  -0.00005   0.00000  -0.00005  -3.10633
   D107       0.00093   0.00000   0.00002   0.00001   0.00003   0.00096
   D108      -2.43116   0.00000  -0.00011  -0.00017  -0.00028  -2.43144
   D109      -0.43208   0.00000   0.00010  -0.00027  -0.00017  -0.43225
   D110       1.60185   0.00000   0.00005  -0.00028  -0.00024   1.60162
   D111      -0.19675   0.00000  -0.00020  -0.00016  -0.00036  -0.19710
   D112       1.80234   0.00000   0.00001  -0.00026  -0.00025   1.80209
   D113      -2.44691   0.00000  -0.00005  -0.00027  -0.00031  -2.44723
   D114       1.76595   0.00000  -0.00013  -0.00018  -0.00030   1.76564
   D115      -2.51815   0.00000   0.00009  -0.00028  -0.00020  -2.51835
   D116      -0.48422   0.00000   0.00003  -0.00029  -0.00026  -0.48448
   D117      -0.86113   0.00000  -0.00026   0.00019  -0.00007  -0.86120
   D118       2.31495   0.00000  -0.00033   0.00017  -0.00015   2.31479
   D119      -3.06585   0.00000  -0.00022   0.00019  -0.00003  -3.06589
   D120       0.11022   0.00000  -0.00029   0.00017  -0.00012   0.11011
   D121       1.22169   0.00000  -0.00025   0.00021  -0.00004   1.22165
   D122      -1.88541   0.00000  -0.00033   0.00020  -0.00013  -1.88554
   D123      -3.06791   0.00000   0.00057  -0.00011   0.00046  -3.06745
   D124       0.03689   0.00000   0.00064  -0.00010   0.00054   0.03744
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.003686     0.001800     NO 
 RMS     Displacement     0.000734     0.001200     YES
 Predicted change in Energy=-3.882158D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul 30 22:09:02 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.906825   -0.987206    0.267199
      2          6           0       -4.179810   -0.806149   -0.588067
      3          6           0       -5.465007   -0.962457    0.216671
      4          1           0       -5.470215   -1.893716    0.775334
      5          1           0       -6.311512   -0.976610   -0.462250
      6          1           0       -5.608315   -0.145239    0.913310
      7          6           0       -4.168758    0.494514   -1.385436
      8          1           0       -3.262088    0.621511   -1.970308
      9          1           0       -4.269294    1.357108   -0.732040
     10          1           0       -5.005044    0.507433   -2.075922
     11          6           0       -2.542558    0.195027    1.132966
     12          8           0       -1.422043    0.668151    1.155430
     13          7           0       -1.721299   -1.318064   -0.547787
     14          1           0       -1.583838   -2.316238   -0.550535
     15          1           0       -1.874298   -1.052281   -1.509793
     16         29           0       -0.049574   -0.254340   -0.000125
     17          1           0        3.807666   -2.165864   -1.378832
     18          1           0        5.048956   -2.707358    0.687340
     19          1           0        5.476660   -1.012101    0.883283
     20          6           0        5.207286   -1.771643    0.159307
     21          6           0        3.976558   -1.377015   -0.649151
     22          1           0        4.423371    0.745532   -0.719760
     23          6           0        4.192519   -0.067927   -1.402215
     24          1           0        3.328982    0.224706   -1.993171
     25          8           0        3.521755    0.110150    1.844661
     26          6           0        2.680505   -1.371353    0.189086
     27          1           0        6.048096   -1.907071   -0.513297
     28          7           0        1.467285   -1.473032   -0.644802
     29          6           0        2.501403   -0.178669    1.098246
     30          8           0        1.459931    0.446851    1.155537
     31          1           0        3.322808    0.857578    2.415752
     32          1           0        5.029841   -0.171789   -2.083710
     33         17           0        0.030468    1.266789   -1.915019
     34          1           0       -4.139176   -1.636875   -1.289190
     35          1           0       -3.073266   -1.805496    0.961431
     36          8           0       -3.498631    0.651941    1.880144
     37          1           0       -3.186953    1.384261    2.419566
     38          1           0        2.696724   -2.229902    0.854421
     39          1           0        1.653345   -1.129311   -1.576228
     40          1           0        1.211096   -2.442056   -0.747776
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544264   0.000000
     3  C    2.558801   1.524390   0.000000
     4  H    2.766032   2.169518   1.085990   0.000000
     5  H    3.481968   2.142204   1.085221   1.755129   0.000000
     6  H    2.902484   2.175215   1.083368   1.759341   1.754374
     7  C    2.553267   1.525662   2.523841   3.473667   2.758238
     8  H    2.778600   2.188840   3.484922   4.329058   3.758619
     9  H    2.889742   2.169889   2.776718   3.779186   3.112825
    10  H    3.482339   2.149470   2.761906   3.756536   2.552093
    11  C    1.509939   2.577770   3.274152   3.614128   4.257048
    12  O    2.394523   3.580310   4.459339   4.805761   5.406388
    13  N    1.476191   2.511565   3.837474   4.017014   4.603690
    14  H    2.045803   3.003473   4.181483   4.128000   4.914600
    15  H    2.056222   2.495104   3.985215   4.342861   4.559818
    16  Cu   2.961830   4.208209   5.465834   5.715964   6.320372
    17  H    7.013062   8.140879   9.485583   9.528566  10.229966
    18  H    8.150453   9.508490  10.668159  10.550958  11.548907
    19  H    8.406129   9.770092  10.962067  10.982850  11.864768
    20  C    8.152655   9.466167  10.703080  10.695954  11.562920
    21  C    6.955042   8.176549   9.490240   9.567532  10.297555
    22  H    7.596594   8.742985  10.078400  10.348140  10.875192
    23  C    7.350694   8.444152   9.833045  10.071924  10.585079
    24  H    6.742647   7.708368   9.144780   9.464577   9.834938
    25  O    6.709636   8.128460   9.195799   9.274398  10.158544
    26  C    5.601064   6.927290   8.155815   8.188455   9.024213
    27  H    9.035814  10.287259  11.574830  11.590179  12.394687
    28  N    4.494509   5.686619   7.004248   7.093847   7.796758
    29  C    5.531121   6.919248   8.053272   8.160414   8.985507
    30  O    4.681263   6.034637   7.128982   7.324598   8.064663
    31  H    6.843086   8.251072   9.239814   9.358304  10.220922
    32  H    8.317592   9.351846  10.773056  11.017729  11.484909
    33  Cl   4.297703   4.876916   6.301895   6.890886   6.882157
    34  H    2.088804   1.087809   2.116668   2.469796   2.416365
    35  H    1.085937   2.150367   2.643068   2.405781   3.633202
    36  O    2.374580   2.946540   3.039746   3.404132   4.006405
    37  H    3.214811   3.850911   3.943267   4.319944   4.862246
    38  H    5.769652   7.169000   8.284141   8.174239   9.189814
    39  H    4.920728   5.925082   7.342565   7.540509   8.043830
    40  H    4.483752   5.635918   6.905775   6.874625   7.669334
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786726   0.000000
     8  H    3.795779   1.086395   0.000000
     9  H    2.599461   1.086785   1.757520   0.000000
    10  H    3.118561   1.084579   1.749875   1.751941   0.000000
    11  C    3.092393   3.012734   3.214019   2.794690   4.056894
    12  O    4.271428   3.745744   3.627421   3.484830   4.827563
    13  N    4.314999   3.158663   2.856492   3.699023   4.055936
    14  H    4.801301   3.908861   3.669148   4.553909   4.690903
    15  H    4.542800   2.769943   2.222524   3.485120   3.543272
    16  Cu   5.634347   4.409937   3.868977   4.575860   5.426409
    17  H    9.899370   8.408388   7.622383   8.835550   9.235600
    18  H   10.963254   9.975702   9.339053  10.264711  10.911160
    19  H   11.118859  10.022528   9.336883  10.159037  10.996909
    20  C   10.963163   9.768925   9.054984  10.019439  10.699632
    21  C    9.789195   8.389929   7.624799   8.687714   9.287410
    22  H   10.202702   8.621532   7.787524   8.714161   9.528425
    23  C   10.070947   8.380189   7.507943   8.607098   9.240134
    24  H    9.405305   7.527167   6.603043   7.785023   8.339231
    25  O    9.181003   8.350165   7.799744   8.300285   9.393354
    26  C    8.410255   7.271381   6.629396   7.522810   8.229688
    27  H   11.874813  10.531493   9.756851  10.823643  11.421188
    28  N    7.365790   6.015377   5.339574   6.397315   6.918193
    29  C    8.111896   7.149329   6.578309   7.179895   8.178804
    30  O    7.097136   6.175836   5.665587   6.100453   7.227855
    31  H    9.111966   8.408591   7.915434   8.233962   9.468413
    32  H   11.052293   9.249095   8.330562   9.520422  10.057848
    33  Cl   6.464452   4.302367   3.355646   4.460442   5.094987
    34  H    3.038807   2.133766   2.516647   3.048160   2.442689
    35  H    3.030716   3.463804   3.810658   3.781586   4.278659
    36  O    2.453779   3.337344   3.857831   2.813305   4.235637
    37  H    3.235919   4.029098   4.456279   3.332389   4.927849
    38  H    8.562883   7.718435   7.184503   7.994304   8.683153
    39  H    7.739373   6.047321   5.232796   6.478625   6.874792
    40  H    7.385048   6.162214   5.557823   6.668475   7.007414
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216514   0.000000
    13  N    2.406001   2.633544   0.000000
    14  H    3.171714   3.441376   1.007598   0.000000
    15  H    2.997753   3.204347   1.009706   1.613112   0.000000
    16  Cu   2.775031   2.017416   2.055750   2.628372   2.499086
    17  H    7.225530   6.465600   5.654984   5.456831   5.791540
    18  H    8.139626   7.313480   7.020828   6.758643   7.449706
    19  H    8.113407   7.105590   7.345215   7.321697   7.730784
    20  C    8.054557   7.133923   6.979327   6.849805   7.311102
    21  C    6.938741   6.048480   5.699063   5.640024   5.922725
    22  H    7.229096   6.139315   6.484209   6.744600   6.596736
    23  C    7.201219   6.213426   6.104599   6.256721   6.147096
    24  H    6.651962   5.716867   5.474907   5.716065   5.379449
    25  O    6.106522   5.022702   5.937441   6.139332   6.459179
    26  C    5.533972   4.682339   4.463373   4.429951   4.871779
    27  H    8.996018   8.075853   7.791766   7.642985   8.030442
    28  N    4.692731   4.021656   3.193821   3.166896   3.477272
    29  C    5.057905   4.014200   4.673206   4.896619   5.168349
    30  O    4.010467   2.890458   4.017021   4.450828   4.524209
    31  H    6.040450   4.913034   6.241714   6.553407   6.787295
    32  H    8.235459   7.268035   7.017898   7.119693   6.983680
    33  Cl   4.130296   3.449031   3.408734   4.160033   3.028271
    34  H    3.431018   4.321125   2.549009   2.745341   2.349487
    35  H    2.076817   2.980454   2.084021   2.182955   2.848123
    36  O    1.296580   2.199475   3.596481   4.287740   4.127288
    37  H    1.866779   2.285992   4.272691   5.008510   4.806211
    38  H    5.779961   5.045152   4.724041   4.506059   5.279256
    39  H    5.167127   4.488968   3.532922   3.597248   3.529110
    40  H    4.957955   4.497666   3.146791   2.804709   3.468689
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520294   0.000000
    18  H    5.699554   2.470442   0.000000
    19  H    5.647466   3.038729   1.759325   0.000000
    20  C    5.473774   2.116652   1.086026   1.083332   0.000000
    21  C    4.229819   1.087769   2.169345   2.175275   1.524476
    22  H    4.639489   3.047900   3.780706   2.601622   2.779110
    23  C    4.471684   2.133072   3.473661   2.786393   2.524034
    24  H    3.951754   2.514234   4.329025   3.796868   3.485197
    25  O    4.036146   3.956374   3.407358   2.450582   3.036870
    26  C    2.955816   2.088087   2.764548   2.903353   2.558465
    27  H    6.338489   2.415710   1.755071   1.754408   1.085218
    28  N    2.049800   2.548764   4.015785   4.315390   3.837104
    29  C    2.778422   3.433829   3.612913   3.097252   3.277343
    30  O    2.026284   4.331416   4.800974   4.282147   4.467311
    31  H    4.294855   4.875977   4.321547   3.237783   3.944060
    32  H    5.490774   2.442723   3.756088   3.115898   2.760823
    33  Cl   2.446847   5.132039   6.910234   6.533364   6.350933
    34  H    4.505323   7.964933   9.459089   9.877970   9.458999
    35  H    3.531769   7.276944   8.176733   8.587015   8.319381
    36  O    4.031470   8.481917   9.261151   9.182517   9.199350
    37  H    4.287548   8.715269   9.357999   9.119261   9.248338
    38  H    3.489305   2.495137   2.406008   3.035114   2.645016
    39  H    2.479840   2.398855   4.375402   4.547601   4.006890
    40  H    2.633320   2.686390   4.105984   4.785411   4.152323
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170215   0.000000
    23  C    1.525600   1.086625   0.000000
    24  H    2.188894   1.757989   1.086536   0.000000
    25  O    2.938980   2.791573   3.320217   3.844378   0.000000
    26  C    1.543511   2.888735   2.552909   2.780319   2.375601
    27  H    2.142589   3.117476   2.759672   3.758734   4.001443
    28  N    2.511113   3.696768   3.158306   2.857680   3.595099
    29  C    2.581765   2.802366   3.020669   3.225594   1.296792
    30  O    3.593995   3.519649   3.778112   3.668387   2.199859
    31  H    3.848951   3.324940   4.023658   4.454118   0.961444
    32  H    2.149403   1.752039   1.084588   1.748807   4.217335
    33  Cl   4.915664   4.582353   4.400807   3.460093   5.259477
    34  H    8.145079   8.906028   8.478886   7.728807   8.459490
    35  H    7.244142   8.095290   7.835662   7.337586   6.924167
    36  O    8.148156   8.338248   8.393204   7.861387   7.041350
    37  H    8.267863   8.257141   8.436318   7.954510   6.852783
    38  H    2.150841   3.783195   3.464670   3.812300   2.671534
    39  H    2.513593   3.452770   2.757575   2.194302   4.090195
    40  H    2.965100   4.525507   3.866996   3.626026   4.309713
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481524   0.000000
    28  N    1.475673   4.603207   0.000000
    29  C    1.510346   4.261863   2.404785   0.000000
    30  O    2.393678   5.420075   2.631962   1.216233   0.000000
    31  H    3.215389   4.863107   4.271030   1.866637   2.286296
    32  H    3.481944   2.552302   4.056537   4.064220   4.860009
    33  Cl   4.290658   6.946226   3.344326   4.156277   3.484820
    34  H    6.983111  10.220349   5.645749   7.205797   6.455122
    35  H    5.821587   9.240367   4.827744   5.808806   5.065631
    36  O    6.718267  10.169420   5.962481   6.107511   5.015422
    37  H    6.855327  10.233313   6.262300   6.045332   4.906123
    38  H    1.086296   3.634084   2.081355   2.074888   2.964007
    39  H    2.056690   4.587872   1.010108   2.962386   3.159784
    40  H    2.045306   4.872141   1.007592   3.193056   3.468472
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921251   0.000000
    33  Cl   5.455505   5.204968   0.000000
    34  H    8.696556   9.319260   5.119458   0.000000
    35  H    7.079320   8.809212   5.229346   2.495975   0.000000
    36  O    6.845523   9.440630   5.218797   3.961521   2.657812
    37  H    6.531034   9.498236   5.399465   4.877382   3.509079
    38  H    3.516002   4.279238   5.196688   7.188621   5.786567
    39  H    4.761379   3.546140   2.913727   5.821796   5.407198
    40  H    5.035356   4.639142   4.063480   5.437542   4.656431
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961464   0.000000
    38  H    6.909382   7.080220   0.000000
    39  H    6.454628   6.761131   2.864960   0.000000
    40  H    6.217741   6.634425   2.195252   1.614068   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.30D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803594    0.340831    0.888558
      2          6           0       -4.080678   -0.526729    0.854682
      3          6           0       -5.356522    0.283819    1.052160
      4          1           0       -5.298278    0.900711    1.944027
      5          1           0       -6.195334   -0.394474    1.170553
      6          1           0       -5.562912    0.926653    0.204897
      7          6           0       -4.158145   -1.405383   -0.390152
      8          1           0       -3.259166   -1.995386   -0.545027
      9          1           0       -4.324861   -0.808512   -1.282931
     10          1           0       -4.988640   -2.096924   -0.298710
     11          6           0       -2.531151    1.130170   -0.369471
     12          8           0       -1.447812    1.124616   -0.922872
     13          7           0       -1.591987   -0.449078    1.183844
     14          1           0       -1.382943   -0.387908    2.167619
     15          1           0       -1.757426   -1.426371    0.991401
     16         29           0       -0.004887    0.032920   -0.030609
     17          1           0        3.989028   -1.213549    1.680536
     18          1           0        5.252527    0.885372    1.998636
     19          1           0        5.555669    0.973664    0.267876
     20          6           0        5.346482    0.299063    1.089315
     21          6           0        4.095848   -0.535319    0.836832
     22          1           0        4.389008   -0.740242   -1.303704
     23          6           0        4.221854   -1.369893   -0.434019
     24          1           0        3.343371   -1.979996   -0.625339
     25          8           0        3.518714    1.857702   -0.768772
     26          6           0        2.797284    0.298311    0.871752
     27          1           0        6.199260   -0.361890    1.205976
     28          7           0        1.600042   -0.529770    1.113622
     29          6           0        2.526746    1.129224   -0.360132
     30          8           0        1.442553    1.144476   -0.911056
     31          1           0        3.262684    2.379585   -1.534580
     32          1           0        5.068936   -2.041739   -0.347960
     33         17           0       -0.022100   -1.974904   -1.428967
     34          1           0       -3.975690   -1.173378    1.723102
     35          1           0       -2.915189    1.085497    1.671040
     36          8           0       -3.522544    1.844821   -0.802523
     37          1           0       -3.267991    2.337062   -1.588216
     38          1           0        2.870961    1.017064    1.682928
     39          1           0        1.766958   -1.480851    0.817137
     40          1           0        1.415026   -0.571252    2.103213
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7301617      0.1661901      0.1579936
 Leave Link  202 at Fri Jul 30 22:09:02 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2156.0226180977 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     195
 GePol: Fraction of low-weight points (<1% of avg)   =       7.05%
 GePol: Cavity surface area                          =    366.965 Ang**2
 GePol: Cavity volume                                =    401.416 Ang**3
 Leave Link  301 at Fri Jul 30 22:09:02 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   587   587   587   587   588 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Fri Jul 30 22:09:03 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul 30 22:09:03 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-2330.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000204   -0.000002    0.000003 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Fri Jul 30 22:09:04 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2754.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.90D-15 for   2091    153.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    681.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.71D-12 for   2306   2294.
 E= -2905.10134039520    
 DIIS: error= 3.01D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10134039520     IErMin= 1 ErrMin= 3.01D-05
 ErrMax= 3.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-06 BMatP= 5.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=2.65D-05 MaxDP=4.32D-03              OVMax= 2.11D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.64D-05    CP:  1.00D+00
 E= -2905.10134252376     Delta-E=       -0.000002128562 Rises=F Damp=F
 DIIS: error= 6.10D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10134252376     IErMin= 2 ErrMin= 6.10D-06
 ErrMax= 6.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 5.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.937D-01 0.109D+01
 Coeff:     -0.937D-01 0.109D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.63D-06 MaxDP=4.25D-04 DE=-2.13D-06 OVMax= 6.34D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  1.00D+00  1.07D+00
 E= -2905.10134259112     Delta-E=       -0.000000067356 Rises=F Damp=F
 DIIS: error= 6.57D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10134259112     IErMin= 2 ErrMin= 6.10D-06
 ErrMax= 6.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-01 0.538D+00 0.527D+00
 Coeff:     -0.646D-01 0.538D+00 0.527D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.15D-07 MaxDP=8.05D-05 DE=-6.74D-08 OVMax= 3.58D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.69D-07    CP:  1.00D+00  1.08D+00  9.98D-01
 E= -2905.10134261329     Delta-E=       -0.000000022173 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10134261329     IErMin= 4 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-02-0.378D-01 0.166D+00 0.874D+00
 Coeff:     -0.237D-02-0.378D-01 0.166D+00 0.874D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=2.79D-05 DE=-2.22D-08 OVMax= 1.94D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  1.00D+00  1.08D+00  1.09D+00  1.03D+00
 E= -2905.10134261644     Delta-E=       -0.000000003147 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10134261644     IErMin= 5 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 8.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-02-0.567D-01 0.367D-01 0.385D+00 0.631D+00
 Coeff:      0.354D-02-0.567D-01 0.367D-01 0.385D+00 0.631D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.94D-08 MaxDP=5.60D-06 DE=-3.15D-09 OVMax= 1.29D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.86D-08    CP:  1.00D+00  1.08D+00  1.10D+00  1.08D+00  1.05D+00
 E= -2905.10134261712     Delta-E=       -0.000000000688 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10134261712     IErMin= 6 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-10 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-02-0.975D-02-0.236D-01-0.670D-01 0.187D+00 0.912D+00
 Coeff:      0.155D-02-0.975D-02-0.236D-01-0.670D-01 0.187D+00 0.912D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.87D-08 MaxDP=1.51D-05 DE=-6.88D-10 OVMax= 1.77D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.24D-08    CP:  1.00D+00  1.08D+00  1.10D+00  1.08D+00  1.22D+00
                    CP:  1.61D+00
 E= -2905.10134261797     Delta-E=       -0.000000000849 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10134261797     IErMin= 7 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 6.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-03 0.199D-01-0.261D-01-0.196D+00-0.196D+00 0.458D+00
 Coeff-Com:  0.941D+00
 Coeff:     -0.752D-03 0.199D-01-0.261D-01-0.196D+00-0.196D+00 0.458D+00
 Coeff:      0.941D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.41D-08 MaxDP=1.87D-05 DE=-8.49D-10 OVMax= 2.16D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.00D+00  1.08D+00  1.08D+00  1.10D+00  1.44D+00
                    CP:  2.35D+00  1.71D+00
 E= -2905.10134261905     Delta-E=       -0.000000001081 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10134261905     IErMin= 8 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-10 BMatP= 4.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02 0.213D-01 0.125D-01-0.274D-01-0.293D+00-0.746D+00
 Coeff-Com:  0.487D+00 0.155D+01
 Coeff:     -0.201D-02 0.213D-01 0.125D-01-0.274D-01-0.293D+00-0.746D+00
 Coeff:      0.487D+00 0.155D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.96D-05 DE=-1.08D-09 OVMax= 4.26D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.98D-08    CP:  1.00D+00  1.08D+00  1.05D+00  1.11D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  2.46D+00
 E= -2905.10134262058     Delta-E=       -0.000000001527 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10134262058     IErMin= 9 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 3.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-04-0.137D-01 0.365D-01 0.215D+00 0.841D-01-0.945D+00
 Coeff-Com: -0.818D+00 0.731D+00 0.171D+01
 Coeff:     -0.664D-04-0.137D-01 0.365D-01 0.215D+00 0.841D-01-0.945D+00
 Coeff:     -0.818D+00 0.731D+00 0.171D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=4.61D-05 DE=-1.53D-09 OVMax= 6.66D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.08D+00  1.00D+00  1.10D+00  2.20D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10134262201     Delta-E=       -0.000000001430 Rises=F Damp=F
 DIIS: error= 3.25D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10134262201     IErMin=10 ErrMin= 3.25D-07
 ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.909D-03-0.159D-01 0.888D-02 0.986D-01 0.156D+00-0.499D-01
 Coeff-Com: -0.529D+00-0.362D+00 0.656D+00 0.104D+01
 Coeff:      0.909D-03-0.159D-01 0.888D-02 0.986D-01 0.156D+00-0.499D-01
 Coeff:     -0.529D+00-0.362D+00 0.656D+00 0.104D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.36D-05 DE=-1.43D-09 OVMax= 3.06D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.91D-08    CP:  1.00D+00  1.08D+00  9.79D-01  1.10D+00  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2905.10134262224     Delta-E=       -0.000000000232 Rises=F Damp=F
 DIIS: error= 1.90D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10134262224     IErMin=11 ErrMin= 1.90D-07
 ErrMax= 1.90D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 4.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.262D-03-0.266D-02-0.128D-01 0.854D-02 0.950D-01
 Coeff-Com:  0.467D-01-0.127D+00-0.127D+00 0.103D+00 0.102D+01
 Coeff:      0.111D-03-0.262D-03-0.266D-02-0.128D-01 0.854D-02 0.950D-01
 Coeff:      0.467D-01-0.127D+00-0.127D+00 0.103D+00 0.102D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=3.09D-06 DE=-2.32D-10 OVMax= 4.63D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.44D-09    CP:  1.00D+00  1.08D+00  9.76D-01  1.11D+00  2.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  1.18D+00
 E= -2905.10134262215     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 1.79D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10134262224     IErMin=12 ErrMin= 1.79D-07
 ErrMax= 1.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 9.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-03 0.376D-02-0.252D-02-0.260D-01-0.344D-01 0.286D-01
 Coeff-Com:  0.138D+00 0.568D-01-0.178D+00-0.224D+00 0.212D+00 0.103D+01
 Coeff:     -0.192D-03 0.376D-02-0.252D-02-0.260D-01-0.344D-01 0.286D-01
 Coeff:      0.138D+00 0.568D-01-0.178D+00-0.224D+00 0.212D+00 0.103D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.71D-06 DE= 9.09D-11 OVMax= 2.73D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.93D-09    CP:  1.00D+00  1.08D+00  9.74D-01  1.11D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.25D+00  1.37D+00
 E= -2905.10134262219     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10134262224     IErMin=13 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-12 BMatP= 6.89D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-04-0.298D-03 0.314D-02 0.169D-01-0.282D-02-0.102D+00
 Coeff-Com: -0.798D-01 0.129D+00 0.164D+00-0.730D-01-0.115D+01-0.804D-01
 Coeff-Com:  0.217D+01
 Coeff:     -0.863D-04-0.298D-03 0.314D-02 0.169D-01-0.282D-02-0.102D+00
 Coeff:     -0.798D-01 0.129D+00 0.164D+00-0.730D-01-0.115D+01-0.804D-01
 Coeff:      0.217D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=3.55D-06 DE=-3.37D-11 OVMax= 6.27D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.19D-09    CP:  1.00D+00  1.08D+00  9.69D-01  1.11D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.42D+00  2.22D+00  3.00D+00
 E= -2905.10134262233     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10134262233     IErMin=14 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 5.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-03-0.475D-02 0.431D-02 0.378D-01 0.425D-01-0.626D-01
 Coeff-Com: -0.207D+00-0.217D-01 0.274D+00 0.254D+00-0.727D+00-0.124D+01
 Coeff-Com:  0.828D+00 0.182D+01
 Coeff:      0.201D-03-0.475D-02 0.431D-02 0.378D-01 0.425D-01-0.626D-01
 Coeff:     -0.207D+00-0.217D-01 0.274D+00 0.254D+00-0.727D+00-0.124D+01
 Coeff:      0.828D+00 0.182D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.74D-08 MaxDP=4.87D-06 DE=-1.46D-10 OVMax= 9.37D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  1.08D+00  9.64D-01  1.11D+00  2.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  2.57D+00
 E= -2905.10134262233     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 4.20D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2905.10134262233     IErMin=15 ErrMin= 4.20D-08
 ErrMax= 4.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-13 BMatP= 2.95D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-03-0.190D-02 0.781D-03 0.996D-02 0.197D-01 0.117D-01
 Coeff-Com: -0.623D-01-0.557D-01 0.571D-01 0.136D+00 0.100D+00-0.499D+00
 Coeff-Com: -0.438D+00 0.804D+00 0.918D+00
 Coeff:      0.115D-03-0.190D-02 0.781D-03 0.996D-02 0.197D-01 0.117D-01
 Coeff:     -0.623D-01-0.557D-01 0.571D-01 0.136D+00 0.100D+00-0.499D+00
 Coeff:     -0.438D+00 0.804D+00 0.918D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.35D-06 DE= 9.09D-13 OVMax= 3.66D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.90D-09    CP:  1.00D+00  1.08D+00  9.62D-01  1.11D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2905.10134262218     Delta-E=        0.000000000153 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2905.10134262233     IErMin=16 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 8.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.670D-03-0.103D-02-0.759D-02-0.504D-02 0.262D-01
 Coeff-Com:  0.347D-01-0.149D-01-0.623D-01-0.190D-01 0.281D+00 0.172D+00
 Coeff-Com: -0.477D+00-0.217D+00 0.424D+00 0.864D+00
 Coeff:     -0.119D-04 0.670D-03-0.103D-02-0.759D-02-0.504D-02 0.262D-01
 Coeff:      0.347D-01-0.149D-01-0.623D-01-0.190D-01 0.281D+00 0.172D+00
 Coeff:     -0.477D+00-0.217D+00 0.424D+00 0.864D+00
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.90D-09 MaxDP=9.30D-07 DE= 1.53D-10 OVMax= 1.32D-06

 Error on total polarization charges =  0.01637
 SCF Done:  E(UBHandHLYP) =  -2905.10134262     A.U. after   16 cycles
            NFock= 16  Conv=0.59D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900695827862D+03 PE=-1.118655236072D+04 EE= 3.224732572141D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Fri Jul 30 22:16:44 2021, MaxMem=  4294967296 cpu:      7316.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.96369491D+02


 **** Warning!!: The largest beta MO coefficient is  0.95945875D+02

 Leave Link  801 at Fri Jul 30 22:16:44 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Fri Jul 30 22:16:46 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul 30 22:16:46 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul 30 22:31:16 2021, MaxMem=  4294967296 cpu:     13915.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 800000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.61D+02 2.09D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.29D+01 6.30D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.27D-01 8.11D-02.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 3.20D-03 4.03D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 3.83D-05 7.01D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.59D-07 7.80D-05.
    104 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.87D-09 6.80D-06.
     33 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.75D-11 4.85D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.42D-13 3.40D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 6.47D-15 4.34D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 8.73D-16 2.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   865 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Sat Jul 31 00:00:07 2021, MaxMem=  4294967296 cpu:     85264.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Sat Jul 31 00:00:25 2021, MaxMem=  4294967296 cpu:       296.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Sat Jul 31 00:00:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Sat Jul 31 00:10:25 2021, MaxMem=  4294967296 cpu:      9576.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.70262210D-02 3.05199729D+00 4.21896693D+00
 Polarizability= 2.47440129D+02-1.05400320D-01 2.03227596D+02
                 1.77571911D-01-1.47261719D+00 2.00249645D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001563   -0.000000575    0.000003394
      2        6           0.000000002    0.000001232    0.000002165
      3        6           0.000001287    0.000000940    0.000005103
      4        1           0.000000373    0.000003823    0.000007456
      5        1          -0.000000180    0.000000106    0.000005056
      6        1           0.000000859    0.000004630    0.000002500
      7        6          -0.000001184   -0.000004525   -0.000003468
      8        1          -0.000002838   -0.000007022   -0.000003911
      9        1          -0.000001296   -0.000001318   -0.000004207
     10        1          -0.000001560   -0.000005357   -0.000000242
     11        6           0.000004434    0.000005369    0.000002765
     12        8          -0.000000357    0.000003758   -0.000001402
     13        7           0.000002926   -0.000002093    0.000003951
     14        1           0.000000103   -0.000000548    0.000006784
     15        1          -0.000002533   -0.000002814    0.000002346
     16       29          -0.000003634    0.000003150   -0.000005599
     17        1          -0.000001127   -0.000004435    0.000002506
     18        1           0.000000046    0.000001809    0.000003456
     19        1           0.000000613    0.000002611   -0.000002127
     20        6          -0.000000163    0.000000352    0.000000379
     21        6          -0.000000148   -0.000001600   -0.000000145
     22        1          -0.000000351   -0.000002305   -0.000006649
     23        6          -0.000001815   -0.000004074   -0.000005299
     24        1          -0.000000855   -0.000006171   -0.000003952
     25        8           0.000001041    0.000005304   -0.000004849
     26        6           0.000000192    0.000000962    0.000000310
     27        1          -0.000000285   -0.000002044    0.000000262
     28        7           0.000002516   -0.000001971    0.000003167
     29        6           0.000001672    0.000002379   -0.000002985
     30        8           0.000003896    0.000005170   -0.000005700
     31        1           0.000001852    0.000007923   -0.000006543
     32        1          -0.000000912   -0.000006828   -0.000004337
     33       17          -0.000001751   -0.000005365   -0.000005458
     34        1          -0.000001159   -0.000003411    0.000005897
     35        1          -0.000000090    0.000003624    0.000005501
     36        8           0.000002026    0.000005746   -0.000001903
     37        1           0.000001119    0.000008393   -0.000003761
     38        1           0.000000174    0.000002689    0.000002979
     39        1          -0.000000249   -0.000004894    0.000000921
     40        1          -0.000001080   -0.000002621    0.000005639
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008393 RMS     0.000003498
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Sat Jul 31 00:10:25 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000009100 RMS     0.000001360
 Search for a local minimum.
 Step number  20 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13601D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.85D-07 DEPred=-3.88D-08 R= 7.35D+00
 Trust test= 7.35D+00 RLast= 4.80D-03 DXMaxT set to 3.15D-01
 ITU=  0 -1  1  1  0 -1  0 -1 -1  0  0  1  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00061   0.00091   0.00116   0.00192   0.00210
     Eigenvalues ---    0.00218   0.00248   0.00279   0.00316   0.00342
     Eigenvalues ---    0.00663   0.00836   0.00855   0.01175   0.01220
     Eigenvalues ---    0.01564   0.01702   0.01991   0.02006   0.02555
     Eigenvalues ---    0.02949   0.03089   0.03498   0.03531   0.03839
     Eigenvalues ---    0.03881   0.04096   0.04249   0.04490   0.04586
     Eigenvalues ---    0.04614   0.04713   0.04722   0.04770   0.04797
     Eigenvalues ---    0.04832   0.04859   0.04891   0.04914   0.04934
     Eigenvalues ---    0.05028   0.05065   0.05083   0.05210   0.05422
     Eigenvalues ---    0.05655   0.05792   0.05842   0.06383   0.07910
     Eigenvalues ---    0.08142   0.09272   0.09376   0.12666   0.12700
     Eigenvalues ---    0.12882   0.13028   0.13191   0.13729   0.13978
     Eigenvalues ---    0.14430   0.14567   0.15201   0.15286   0.15741
     Eigenvalues ---    0.15874   0.16159   0.16237   0.17666   0.17847
     Eigenvalues ---    0.18853   0.19456   0.19477   0.19647   0.21257
     Eigenvalues ---    0.21394   0.23824   0.24740   0.27502   0.27736
     Eigenvalues ---    0.30525   0.30626   0.31418   0.31688   0.31928
     Eigenvalues ---    0.32202   0.34127   0.34376   0.34973   0.35018
     Eigenvalues ---    0.35032   0.35057   0.35192   0.35194   0.35312
     Eigenvalues ---    0.35340   0.35537   0.35646   0.36077   0.36158
     Eigenvalues ---    0.36194   0.36234   0.36992   0.37207   0.46752
     Eigenvalues ---    0.46931   0.47753   0.47836   0.49914   0.50373
     Eigenvalues ---    0.54985   0.55022   0.80528   0.81400
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-1.55090857D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.72D-05 SmlDif=  1.00D-05
 RMS Error=  0.8647226844D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.38297   -0.36166   -0.00416   -0.01752    0.00038
 Iteration  1 RMS(Cart)=  0.00044807 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000007
 ITry= 1 IFail=0 DXMaxC= 1.65D-03 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91824   0.00001   0.00001   0.00000   0.00002   2.91825
    R2        2.85337   0.00000   0.00001  -0.00001   0.00000   2.85337
    R3        2.78960   0.00000   0.00002  -0.00001   0.00001   2.78961
    R4        2.05212   0.00000   0.00000   0.00000  -0.00001   2.05212
    R5        2.88068   0.00000   0.00000   0.00000   0.00000   2.88068
    R6        2.88308   0.00000   0.00000   0.00000   0.00000   2.88308
    R7        2.05566   0.00000   0.00000   0.00000   0.00000   2.05566
    R8        2.05222   0.00000   0.00000   0.00000   0.00000   2.05222
    R9        2.05077   0.00000   0.00000   0.00000   0.00000   2.05077
   R10        2.04727   0.00000   0.00000   0.00000   0.00000   2.04727
   R11        2.05299   0.00000   0.00000   0.00000  -0.00001   2.05298
   R12        2.05373   0.00000   0.00000   0.00000   0.00001   2.05373
   R13        2.04956   0.00000   0.00000   0.00000   0.00000   2.04956
   R14        2.29888   0.00000   0.00000  -0.00001  -0.00001   2.29887
   R15        2.45018   0.00000   0.00000   0.00000   0.00000   2.45019
   R16        3.81236   0.00000   0.00004   0.00003   0.00007   3.81243
   R17        1.90409   0.00000   0.00000   0.00000   0.00000   1.90408
   R18        1.90807   0.00000   0.00000   0.00000   0.00000   1.90807
   R19        3.88480   0.00000   0.00000   0.00003   0.00003   3.88484
   R20        3.87356   0.00000   0.00009   0.00000   0.00009   3.87365
   R21        3.82912   0.00000   0.00013   0.00004   0.00017   3.82929
   R22        4.62387   0.00000  -0.00016  -0.00013  -0.00029   4.62358
   R23        2.05559   0.00000   0.00000   0.00000   0.00000   2.05558
   R24        2.05229   0.00000   0.00000   0.00000   0.00000   2.05229
   R25        2.04720   0.00000   0.00000   0.00000   0.00000   2.04720
   R26        2.88084   0.00000   0.00000   0.00000   0.00000   2.88084
   R27        2.05076   0.00000   0.00000   0.00000   0.00000   2.05076
   R28        2.88297   0.00000   0.00000   0.00000   0.00000   2.88297
   R29        2.91681   0.00000   0.00000  -0.00001  -0.00001   2.91681
   R30        2.05342   0.00000   0.00000   0.00000   0.00000   2.05342
   R31        2.05325   0.00000   0.00000   0.00000   0.00000   2.05326
   R32        2.04957   0.00000   0.00000   0.00000   0.00000   2.04957
   R33        2.45058   0.00000   0.00000   0.00000   0.00000   2.45059
   R34        1.81686   0.00000   0.00000   0.00000   0.00000   1.81686
   R35        2.78862   0.00000  -0.00001  -0.00001  -0.00001   2.78860
   R36        2.85414   0.00000  -0.00002   0.00000  -0.00001   2.85413
   R37        2.05280   0.00000  -0.00001   0.00000   0.00000   2.05280
   R38        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   R39        1.90407   0.00000   0.00000   0.00000   0.00000   1.90408
   R40        2.29835   0.00000  -0.00001   0.00000   0.00000   2.29834
   R41        1.81690   0.00000   0.00000   0.00000   0.00000   1.81690
    A1        2.00934   0.00000   0.00000  -0.00002  -0.00002   2.00932
    A2        1.96333   0.00000  -0.00001  -0.00001  -0.00001   1.96332
    A3        1.89238   0.00000  -0.00004   0.00001  -0.00003   1.89234
    A4        1.87370   0.00000   0.00001   0.00000   0.00001   1.87371
    A5        1.83424   0.00000   0.00003   0.00001   0.00003   1.83428
    A6        1.88299   0.00000   0.00002   0.00002   0.00003   1.88302
    A7        1.97207  -0.00001  -0.00001   0.00000   0.00000   1.97206
    A8        1.96431   0.00001   0.00003   0.00000   0.00004   1.96435
    A9        1.80969   0.00000  -0.00001   0.00000  -0.00001   1.80968
   A10        1.94919   0.00000  -0.00002   0.00000  -0.00002   1.94917
   A11        1.86862   0.00000   0.00000   0.00000   0.00000   1.86862
   A12        1.89012   0.00000   0.00000   0.00000   0.00000   1.89011
   A13        1.94286   0.00000   0.00001   0.00000   0.00001   1.94288
   A14        1.90573   0.00000  -0.00001   0.00000  -0.00001   1.90572
   A15        1.95372   0.00000   0.00000   0.00000   0.00000   1.95372
   A16        1.88273   0.00000   0.00000   0.00000   0.00000   1.88274
   A17        1.89170   0.00000   0.00000   0.00000   0.00000   1.89170
   A18        1.88487   0.00000   0.00000   0.00000   0.00000   1.88487
   A19        1.96825   0.00000   0.00001   0.00001   0.00002   1.96827
   A20        1.94096   0.00000   0.00000   0.00001   0.00001   1.94097
   A21        1.91484   0.00000  -0.00001   0.00000  -0.00002   1.91483
   A22        1.88399   0.00000   0.00000   0.00000   0.00000   1.88399
   A23        1.87484   0.00000   0.00000   0.00000   0.00000   1.87483
   A24        1.87756   0.00000   0.00000  -0.00001  -0.00001   1.87755
   A25        2.13804   0.00000   0.00002   0.00000   0.00002   2.13806
   A26        2.01357   0.00000  -0.00001  -0.00001  -0.00002   2.01355
   A27        2.13116   0.00000   0.00000   0.00001   0.00000   2.13117
   A28        2.02440   0.00000  -0.00001   0.00002   0.00000   2.02441
   A29        1.91039   0.00000   0.00001   0.00000   0.00000   1.91039
   A30        1.92337   0.00000  -0.00002   0.00000  -0.00002   1.92335
   A31        1.97145   0.00000   0.00001   0.00003   0.00004   1.97149
   A32        1.85338   0.00000  -0.00001  -0.00001  -0.00002   1.85336
   A33        1.98492   0.00000  -0.00003   0.00001  -0.00002   1.98489
   A34        1.81403   0.00000   0.00004  -0.00002   0.00002   1.81405
   A35        1.40603   0.00000   0.00001  -0.00002  -0.00001   1.40601
   A36        2.84195   0.00000  -0.00043  -0.00004  -0.00047   2.84148
   A37        1.59269   0.00000  -0.00010   0.00001  -0.00009   1.59260
   A38        1.75814   0.00000   0.00023  -0.00003   0.00020   1.75834
   A39        1.78272   0.00000   0.00001  -0.00003  -0.00003   1.78269
   A40        2.78416   0.00000  -0.00004  -0.00010  -0.00014   2.78402
   A41        1.71104   0.00000   0.00012   0.00005   0.00016   1.71121
   A42        1.40386   0.00000  -0.00007  -0.00001  -0.00008   1.40378
   A43        1.67023   0.00000   0.00019   0.00009   0.00027   1.67050
   A44        1.77915   0.00000  -0.00008   0.00006  -0.00002   1.77913
   A45        1.89168   0.00000   0.00000   0.00000   0.00000   1.89168
   A46        1.94248   0.00000  -0.00001   0.00000  -0.00002   1.94246
   A47        1.88260   0.00000   0.00000   0.00000   0.00000   1.88260
   A48        1.95374   0.00000   0.00000   0.00000   0.00000   1.95374
   A49        1.88498   0.00000   0.00000   0.00000   0.00000   1.88498
   A50        1.90616   0.00000   0.00001   0.00000   0.00001   1.90617
   A51        1.86854   0.00000   0.00000   0.00000   0.00000   1.86854
   A52        1.88929   0.00000   0.00001   0.00000   0.00001   1.88930
   A53        1.80964   0.00000   0.00001   0.00000   0.00001   1.80965
   A54        1.94939   0.00000   0.00001   0.00001   0.00002   1.94941
   A55        1.97233   0.00000  -0.00002   0.00001  -0.00001   1.97232
   A56        1.96469   0.00000  -0.00001  -0.00001  -0.00002   1.96466
   A57        1.94167   0.00000  -0.00001   0.00000  -0.00001   1.94166
   A58        1.96825   0.00000   0.00000   0.00000  -0.00001   1.96824
   A59        1.91482   0.00000   0.00000   0.00000   0.00001   1.91483
   A60        1.88474   0.00000   0.00000   0.00000   0.00000   1.88475
   A61        1.87791   0.00000   0.00000   0.00000   0.00000   1.87791
   A62        1.87299   0.00000   0.00001  -0.00001   0.00000   1.87299
   A63        1.93074   0.00000   0.00000   0.00000   0.00000   1.93074
   A64        1.96406   0.00000   0.00000   0.00000   0.00000   1.96406
   A65        2.01459   0.00000  -0.00005   0.00002  -0.00003   2.01456
   A66        1.89356   0.00000   0.00001   0.00001   0.00002   1.89357
   A67        1.87243   0.00000  -0.00001   0.00000  -0.00001   1.87242
   A68        1.87961   0.00000   0.00001  -0.00001  -0.00001   1.87960
   A69        1.83092   0.00000   0.00004  -0.00001   0.00003   1.83096
   A70        1.97110   0.00000   0.00003  -0.00002   0.00001   1.97111
   A71        1.79672   0.00000   0.00006   0.00000   0.00006   1.79677
   A72        1.99959   0.00000  -0.00004   0.00002  -0.00002   1.99957
   A73        1.92430   0.00000  -0.00002   0.00001  -0.00001   1.92429
   A74        1.91034   0.00000  -0.00001  -0.00002  -0.00002   1.91032
   A75        1.85444   0.00000  -0.00002   0.00000  -0.00001   1.85443
   A76        2.01423   0.00000  -0.00001   0.00000   0.00000   2.01423
   A77        2.13189   0.00000   0.00001   0.00000   0.00001   2.13190
   A78        2.13653   0.00000  -0.00001   0.00000  -0.00001   2.13652
   A79        2.01870   0.00000   0.00002  -0.00002   0.00000   2.01870
   A80        1.93124   0.00000   0.00001   0.00000   0.00001   1.93125
    D1       -1.34712   0.00000   0.00020   0.00002   0.00023  -1.34690
    D2        0.88058   0.00000   0.00020   0.00003   0.00023   0.88081
    D3        2.91921   0.00000   0.00021   0.00002   0.00023   2.91944
    D4        2.78197   0.00000   0.00020   0.00005   0.00025   2.78222
    D5       -1.27351   0.00000   0.00020   0.00005   0.00025  -1.27326
    D6        0.76512   0.00000   0.00021   0.00005   0.00026   0.76537
    D7        0.70101   0.00000   0.00021   0.00003   0.00023   0.70124
    D8        2.92871   0.00000   0.00020   0.00003   0.00023   2.92895
    D9       -1.31585   0.00000   0.00022   0.00003   0.00024  -1.31560
   D10       -2.27740   0.00000   0.00024   0.00015   0.00039  -2.27701
   D11        0.89465   0.00000   0.00021   0.00015   0.00037   0.89502
   D12       -0.07648   0.00000   0.00024   0.00013   0.00037  -0.07612
   D13        3.09557   0.00000   0.00021   0.00013   0.00034   3.09591
   D14        1.92511   0.00000   0.00027   0.00015   0.00042   1.92553
   D15       -1.18602   0.00000   0.00024   0.00015   0.00039  -1.18563
   D16       -1.68546   0.00000  -0.00026  -0.00015  -0.00042  -1.68588
   D17        0.34662   0.00000  -0.00028  -0.00017  -0.00045   0.34617
   D18        2.36695   0.00000  -0.00023  -0.00018  -0.00042   2.36654
   D19        2.36974   0.00000  -0.00026  -0.00012  -0.00038   2.36936
   D20       -1.88136   0.00000  -0.00028  -0.00014  -0.00042  -1.88178
   D21        0.13897   0.00000  -0.00023  -0.00015  -0.00038   0.13859
   D22        0.40097   0.00000  -0.00030  -0.00014  -0.00044   0.40052
   D23        2.43305   0.00000  -0.00032  -0.00015  -0.00048   2.43257
   D24       -1.82981   0.00000  -0.00027  -0.00017  -0.00044  -1.83025
   D25       -0.91420   0.00000   0.00009   0.00003   0.00011  -0.91408
   D26       -2.99096   0.00000   0.00008   0.00003   0.00011  -2.99085
   D27        1.20606   0.00000   0.00009   0.00003   0.00012   1.20618
   D28        3.13338   0.00000   0.00006   0.00002   0.00008   3.13347
   D29        1.05662   0.00000   0.00005   0.00002   0.00008   1.05670
   D30       -1.02955   0.00000   0.00006   0.00002   0.00009  -1.02946
   D31        1.06716   0.00000   0.00007   0.00003   0.00010   1.06726
   D32       -1.00960   0.00000   0.00006   0.00003   0.00009  -1.00951
   D33       -3.09577   0.00000   0.00007   0.00003   0.00010  -3.09566
   D34        0.90723   0.00000   0.00013   0.00004   0.00017   0.90740
   D35       -1.21196   0.00000   0.00012   0.00003   0.00015  -1.21181
   D36        2.99622   0.00000   0.00013   0.00004   0.00017   2.99639
   D37       -3.13621   0.00000   0.00013   0.00004   0.00018  -3.13603
   D38        1.02778   0.00000   0.00012   0.00003   0.00016   1.02794
   D39       -1.04722   0.00000   0.00013   0.00004   0.00018  -1.04705
   D40       -1.08287   0.00000   0.00013   0.00004   0.00017  -1.08270
   D41        3.08112   0.00000   0.00012   0.00003   0.00014   3.08127
   D42        1.00612   0.00000   0.00012   0.00004   0.00016   1.00628
   D43       -0.02901   0.00000  -0.00012  -0.00003  -0.00015  -0.02916
   D44        3.08009   0.00000  -0.00009  -0.00004  -0.00012   3.07997
   D45        3.11267   0.00000   0.00004   0.00000   0.00004   3.11271
   D46        0.00141   0.00000   0.00001   0.00000   0.00001   0.00142
   D47        0.08750   0.00000  -0.00002  -0.00005  -0.00007   0.08742
   D48       -1.66852   0.00000   0.00012   0.00014   0.00026  -1.66826
   D49       -2.72473   0.00000  -0.00002   0.00006   0.00004  -2.72469
   D50        1.77124   0.00000   0.00006   0.00000   0.00006   1.77130
   D51       -0.12631   0.00000   0.00015   0.00012   0.00027  -0.12604
   D52        2.71397   0.00000  -0.00029   0.00006  -0.00022   2.71375
   D53        1.05275   0.00000  -0.00007   0.00022   0.00014   1.05290
   D54       -1.86510   0.00000  -0.00006   0.00016   0.00010  -1.86500
   D55       -2.31746   0.00000   0.00016   0.00009   0.00025  -2.31721
   D56        0.52282   0.00000  -0.00028   0.00004  -0.00024   0.52258
   D57       -1.13840   0.00000  -0.00006   0.00019   0.00013  -1.13827
   D58        2.22693   0.00000  -0.00005   0.00013   0.00008   2.22701
   D59        1.95829   0.00000   0.00016   0.00011   0.00028   1.95857
   D60       -1.48461   0.00000  -0.00027   0.00006  -0.00021  -1.48483
   D61        3.13735   0.00000  -0.00006   0.00021   0.00015   3.13750
   D62        0.21950   0.00000  -0.00005   0.00015   0.00010   0.21960
   D63       -0.90364   0.00000   0.00001   0.00013   0.00014  -0.90350
   D64       -2.97848   0.00000  -0.00002   0.00013   0.00011  -2.97837
   D65        1.29957   0.00000  -0.00001   0.00011   0.00010   1.29967
   D66       -2.60281   0.00000   0.00024   0.00033   0.00057  -2.60225
   D67        1.60554   0.00000   0.00021   0.00033   0.00054   1.60607
   D68       -0.39960   0.00000   0.00021   0.00031   0.00053  -0.39907
   D69        0.17763   0.00000   0.00019   0.00022   0.00040   0.17803
   D70       -1.89721   0.00000   0.00016   0.00022   0.00038  -1.89683
   D71        2.38084   0.00000   0.00016   0.00020   0.00036   2.38120
   D72        1.94366   0.00000   0.00007   0.00027   0.00034   1.94399
   D73       -0.13118   0.00000   0.00005   0.00026   0.00031  -0.13087
   D74       -2.13632   0.00000   0.00005   0.00025   0.00030  -2.13602
   D75        2.75676   0.00000  -0.00069  -0.00022  -0.00091   2.75586
   D76        1.60876   0.00000  -0.00048  -0.00030  -0.00078   1.60797
   D77       -0.12121   0.00000  -0.00029  -0.00017  -0.00046  -0.12167
   D78       -1.75933   0.00000  -0.00048  -0.00025  -0.00073  -1.76005
   D79       -1.06975   0.00000   0.00006  -0.00002   0.00004  -1.06971
   D80       -3.13503   0.00000   0.00004  -0.00003   0.00001  -3.13501
   D81        0.91164   0.00000   0.00006  -0.00002   0.00004   0.91168
   D82        3.09348   0.00000   0.00007  -0.00002   0.00005   3.09353
   D83        1.02820   0.00000   0.00005  -0.00002   0.00003   1.02822
   D84       -1.20832   0.00000   0.00007  -0.00001   0.00005  -1.20827
   D85        1.00689   0.00000   0.00006  -0.00002   0.00003   1.00692
   D86       -1.05839   0.00000   0.00004  -0.00003   0.00001  -1.05838
   D87        2.98828   0.00000   0.00006  -0.00002   0.00004   2.98831
   D88       -3.08431   0.00000   0.00007  -0.00005   0.00002  -3.08429
   D89        1.07818   0.00000   0.00008  -0.00006   0.00002   1.07820
   D90       -1.00845   0.00000   0.00007  -0.00005   0.00002  -1.00843
   D91       -1.03146   0.00000   0.00008  -0.00005   0.00004  -1.03143
   D92        3.13103   0.00000   0.00010  -0.00005   0.00004   3.13107
   D93        1.04440   0.00000   0.00009  -0.00004   0.00004   1.04444
   D94        1.20913   0.00000   0.00006  -0.00005   0.00002   1.20914
   D95       -0.91157   0.00000   0.00008  -0.00005   0.00002  -0.91154
   D96       -2.99820   0.00000   0.00006  -0.00004   0.00002  -2.99818
   D97       -0.76509   0.00000   0.00011  -0.00001   0.00011  -0.76498
   D98       -2.92229   0.00000   0.00016  -0.00001   0.00015  -2.92214
   D99        1.31288   0.00000   0.00013  -0.00002   0.00011   1.31300
   D100      -2.78194   0.00000   0.00011  -0.00001   0.00011  -2.78184
   D101       1.34404   0.00000   0.00016  -0.00001   0.00015   1.34419
   D102      -0.70397   0.00000   0.00013  -0.00002   0.00011  -0.70386
   D103       1.27271   0.00000   0.00012  -0.00001   0.00011   1.27282
   D104      -0.88449   0.00000   0.00016  -0.00002   0.00015  -0.88435
   D105      -2.93250   0.00000   0.00013  -0.00002   0.00011  -2.93239
   D106      -3.10633   0.00000  -0.00004   0.00003  -0.00001  -3.10634
   D107       0.00096   0.00000   0.00001   0.00001   0.00003   0.00099
   D108      -2.43144   0.00000  -0.00002  -0.00025  -0.00026  -2.43171
   D109      -0.43225   0.00000   0.00006  -0.00025  -0.00020  -0.43245
   D110       1.60162   0.00000   0.00002  -0.00025  -0.00023   1.60139
   D111      -0.19710   0.00000  -0.00009  -0.00023  -0.00031  -0.19742
   D112       1.80209   0.00000  -0.00001  -0.00023  -0.00025   1.80184
   D113      -2.44723   0.00000  -0.00005  -0.00023  -0.00028  -2.44750
   D114       1.76564   0.00000  -0.00004  -0.00025  -0.00028   1.76536
   D115      -2.51835   0.00000   0.00004  -0.00025  -0.00021  -2.51857
   D116      -0.48448   0.00000   0.00000  -0.00025  -0.00025  -0.48473
   D117      -0.86120   0.00000  -0.00016   0.00009  -0.00007  -0.86127
   D118       2.31479   0.00000  -0.00021   0.00011  -0.00010   2.31469
   D119      -3.06589   0.00000  -0.00012   0.00008  -0.00003  -3.06592
   D120       0.11011   0.00000  -0.00017   0.00010  -0.00007   0.11003
   D121       1.22165   0.00000  -0.00014   0.00011  -0.00004   1.22161
   D122      -1.88554   0.00000  -0.00020   0.00012  -0.00008  -1.88561
   D123      -3.06745   0.00000   0.00029   0.00010   0.00039  -3.06706
   D124       0.03744   0.00000   0.00035   0.00008   0.00043   0.03787
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001647     0.001800     YES
 RMS     Displacement     0.000448     0.001200     YES
 Predicted change in Energy=-8.037585D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5443         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5099         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4762         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0859         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5244         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5257         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0878         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.086          -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0852         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0834         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0864         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.0868         -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0846         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2165         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.2966         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0174         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0076         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0097         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0557         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0498         -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.0263         -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4468         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0878         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.086          -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0833         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5245         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0852         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5256         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5435         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0866         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0865         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0846         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2968         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9614         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4757         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5103         -DE/DX =    0.0                 !
 ! R37   R(26,38)                1.0863         -DE/DX =    0.0                 !
 ! R38   R(28,39)                1.0101         -DE/DX =    0.0                 !
 ! R39   R(28,40)                1.0076         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.2162         -DE/DX =    0.0                 !
 ! R41   R(36,37)                0.9615         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             115.1269         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             112.4906         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.4251         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.3553         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            105.0944         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            107.8874         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9912         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.5467         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.6879         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.6804         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             107.064          -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             108.2956         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              111.3179         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.1905         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.9401         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.8728         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.3866         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.9953         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7724         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.2087         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.7125         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              107.9444         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.4201         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.5763         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.5005         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            115.369          -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.1066         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           115.9897         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.4571         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.2011         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            112.9559         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.191          -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           113.7274         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           103.936          -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.5594         -DE/DX =    0.0                 !
 ! A36   A(12,16,28)           162.8315         -DE/DX =    0.0                 !
 ! A37   A(12,16,30)            91.2542         -DE/DX =    0.0                 !
 ! A38   A(12,16,33)           100.7341         -DE/DX =    0.0                 !
 ! A39   A(13,16,28)           102.1424         -DE/DX =    0.0                 !
 ! A40   A(13,16,30)           159.5206         -DE/DX =    0.0                 !
 ! A41   A(13,16,33)            98.0356         -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.4354         -DE/DX =    0.0                 !
 ! A43   A(28,16,33)            95.6971         -DE/DX =    0.0                 !
 ! A44   A(30,16,33)           101.9376         -DE/DX =    0.0                 !
 ! A45   A(18,20,19)           108.3852         -DE/DX =    0.0                 !
 ! A46   A(18,20,21)           111.2957         -DE/DX =    0.0                 !
 ! A47   A(18,20,27)           107.8652         -DE/DX =    0.0                 !
 ! A48   A(19,20,21)           111.9411         -DE/DX =    0.0                 !
 ! A49   A(19,20,27)           108.0012         -DE/DX =    0.0                 !
 ! A50   A(21,20,27)           109.215          -DE/DX =    0.0                 !
 ! A51   A(17,21,20)           107.0593         -DE/DX =    0.0                 !
 ! A52   A(17,21,23)           108.2483         -DE/DX =    0.0                 !
 ! A53   A(17,21,26)           103.6849         -DE/DX =    0.0                 !
 ! A54   A(20,21,23)           111.692          -DE/DX =    0.0                 !
 ! A55   A(20,21,26)           113.0063         -DE/DX =    0.0                 !
 ! A56   A(23,21,26)           112.5684         -DE/DX =    0.0                 !
 ! A57   A(21,23,22)           111.2492         -DE/DX =    0.0                 !
 ! A58   A(21,23,24)           112.7725         -DE/DX =    0.0                 !
 ! A59   A(21,23,32)           109.7111         -DE/DX =    0.0                 !
 ! A60   A(22,23,24)           107.9879         -DE/DX =    0.0                 !
 ! A61   A(22,23,32)           107.5961         -DE/DX =    0.0                 !
 ! A62   A(24,23,32)           107.3142         -DE/DX =    0.0                 !
 ! A63   A(29,25,31)           110.6232         -DE/DX =    0.0                 !
 ! A64   A(21,26,28)           112.5322         -DE/DX =    0.0                 !
 ! A65   A(21,26,29)           115.4277         -DE/DX =    0.0                 !
 ! A66   A(21,26,38)           108.4927         -DE/DX =    0.0                 !
 ! A67   A(28,26,29)           107.2822         -DE/DX =    0.0                 !
 ! A68   A(28,26,38)           107.6934         -DE/DX =    0.0                 !
 ! A69   A(29,26,38)           104.9041         -DE/DX =    0.0                 !
 ! A70   A(16,28,26)           112.9359         -DE/DX =    0.0                 !
 ! A71   A(16,28,39)           102.9443         -DE/DX =    0.0                 !
 ! A72   A(16,28,40)           114.5681         -DE/DX =    0.0                 !
 ! A73   A(26,28,39)           110.2543         -DE/DX =    0.0                 !
 ! A74   A(26,28,40)           109.4543         -DE/DX =    0.0                 !
 ! A75   A(39,28,40)           106.2515         -DE/DX =    0.0                 !
 ! A76   A(25,29,26)           115.4071         -DE/DX =    0.0                 !
 ! A77   A(25,29,30)           122.1481         -DE/DX =    0.0                 !
 ! A78   A(26,29,30)           122.4143         -DE/DX =    0.0                 !
 ! A79   A(16,30,29)           115.663          -DE/DX =    0.0                 !
 ! A80   A(11,36,37)           110.6518         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -77.1845         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            50.4535         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          167.2581         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           159.3952         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -72.9667         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           43.8379         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            40.1649         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           167.803          -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -75.3924         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -130.4855         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           51.2599         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          -4.3821         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         177.3633         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         110.3004         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -67.9542         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)          -96.5698         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)           19.8599         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          135.6164         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         135.7762         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -107.7941         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)           7.9624         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)          22.9736         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         139.4033         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)        -104.8402         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -52.3796         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -171.3694         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             69.1021         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            179.5296         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             60.5398         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -58.9887         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            61.144          -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -57.8458         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -177.3743         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             51.9805         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.4402         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           171.6707         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -179.6917         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             58.8876         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -60.0015         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -62.0439         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.5354         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.6462         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -1.6619         -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)        176.4763         -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)         178.3427         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)          0.0805         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)          5.0131         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,28)        -95.5992         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,30)       -156.1155         -DE/DX =    0.0                 !
 ! D50   D(11,12,16,33)        101.4847         -DE/DX =    0.0                 !
 ! D51   D(1,13,16,12)          -7.2368         -DE/DX =    0.0                 !
 ! D52   D(1,13,16,28)         155.4992         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,30)          60.3182         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,33)        -106.8623         -DE/DX =    0.0                 !
 ! D55   D(14,13,16,12)       -132.7807         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,28)         29.9554         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,30)        -65.2257         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)        127.5938         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)        112.202          -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -85.0619         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,30)        179.757          -DE/DX =    0.0                 !
 ! D62   D(15,13,16,33)         12.5765         -DE/DX =    0.0                 !
 ! D63   D(12,16,28,26)        -51.775          -DE/DX =    0.0                 !
 ! D64   D(12,16,28,39)       -170.6544         -DE/DX =    0.0                 !
 ! D65   D(12,16,28,40)         74.4598         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,26)       -149.1301         -DE/DX =    0.0                 !
 ! D67   D(13,16,28,39)         91.9905         -DE/DX =    0.0                 !
 ! D68   D(13,16,28,40)        -22.8953         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,26)         10.1773         -DE/DX =    0.0                 !
 ! D70   D(30,16,28,39)       -108.7021         -DE/DX =    0.0                 !
 ! D71   D(30,16,28,40)        136.4121         -DE/DX =    0.0                 !
 ! D72   D(33,16,28,26)        111.3632         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,39)         -7.5162         -DE/DX =    0.0                 !
 ! D74   D(33,16,28,40)       -122.402          -DE/DX =    0.0                 !
 ! D75   D(12,16,30,29)        157.9509         -DE/DX =    0.0                 !
 ! D76   D(13,16,30,29)         92.175          -DE/DX =    0.0                 !
 ! D77   D(28,16,30,29)         -6.9448         -DE/DX =    0.0                 !
 ! D78   D(33,16,30,29)       -100.8019         -DE/DX =    0.0                 !
 ! D79   D(18,20,21,17)        -61.2919         -DE/DX =    0.0                 !
 ! D80   D(18,20,21,23)       -179.6237         -DE/DX =    0.0                 !
 ! D81   D(18,20,21,26)         52.2332         -DE/DX =    0.0                 !
 ! D82   D(19,20,21,17)        177.2432         -DE/DX =    0.0                 !
 ! D83   D(19,20,21,23)         58.9114         -DE/DX =    0.0                 !
 ! D84   D(19,20,21,26)        -69.2317         -DE/DX =    0.0                 !
 ! D85   D(27,20,21,17)         57.6906         -DE/DX =    0.0                 !
 ! D86   D(27,20,21,23)        -60.6412         -DE/DX =    0.0                 !
 ! D87   D(27,20,21,26)        171.2157         -DE/DX =    0.0                 !
 ! D88   D(17,21,23,22)       -176.7179         -DE/DX =    0.0                 !
 ! D89   D(17,21,23,24)         61.7753         -DE/DX =    0.0                 !
 ! D90   D(17,21,23,32)        -57.7799         -DE/DX =    0.0                 !
 ! D91   D(20,21,23,22)        -59.0986         -DE/DX =    0.0                 !
 ! D92   D(20,21,23,24)        179.3947         -DE/DX =    0.0                 !
 ! D93   D(20,21,23,32)         59.8395         -DE/DX =    0.0                 !
 ! D94   D(26,21,23,22)         69.2778         -DE/DX =    0.0                 !
 ! D95   D(26,21,23,24)        -52.2289         -DE/DX =    0.0                 !
 ! D96   D(26,21,23,32)       -171.7841         -DE/DX =    0.0                 !
 ! D97   D(17,21,26,28)        -43.8364         -DE/DX =    0.0                 !
 ! D98   D(17,21,26,29)       -167.4349         -DE/DX =    0.0                 !
 ! D99   D(17,21,26,38)         75.2228         -DE/DX =    0.0                 !
 ! D100  D(20,21,26,28)       -159.3936         -DE/DX =    0.0                 !
 ! D101  D(20,21,26,29)         77.0079         -DE/DX =    0.0                 !
 ! D102  D(20,21,26,38)        -40.3344         -DE/DX =    0.0                 !
 ! D103  D(23,21,26,28)         72.9208         -DE/DX =    0.0                 !
 ! D104  D(23,21,26,29)        -50.6777         -DE/DX =    0.0                 !
 ! D105  D(23,21,26,38)       -168.02           -DE/DX =    0.0                 !
 ! D106  D(31,25,29,26)       -177.9797         -DE/DX =    0.0                 !
 ! D107  D(31,25,29,30)          0.0551         -DE/DX =    0.0                 !
 ! D108  D(21,26,28,16)       -139.3115         -DE/DX =    0.0                 !
 ! D109  D(21,26,28,39)        -24.7663         -DE/DX =    0.0                 !
 ! D110  D(21,26,28,40)         91.766          -DE/DX =    0.0                 !
 ! D111  D(29,26,28,16)        -11.2932         -DE/DX =    0.0                 !
 ! D112  D(29,26,28,39)        103.252          -DE/DX =    0.0                 !
 ! D113  D(29,26,28,40)       -140.2157         -DE/DX =    0.0                 !
 ! D114  D(38,26,28,16)        101.1638         -DE/DX =    0.0                 !
 ! D115  D(38,26,28,39)       -144.2909         -DE/DX =    0.0                 !
 ! D116  D(38,26,28,40)        -27.7587         -DE/DX =    0.0                 !
 ! D117  D(21,26,29,25)        -49.3432         -DE/DX =    0.0                 !
 ! D118  D(21,26,29,30)        132.6279         -DE/DX =    0.0                 !
 ! D119  D(28,26,29,25)       -175.6625         -DE/DX =    0.0                 !
 ! D120  D(28,26,29,30)          6.3086         -DE/DX =    0.0                 !
 ! D121  D(38,26,29,25)         69.9955         -DE/DX =    0.0                 !
 ! D122  D(38,26,29,30)       -108.0334         -DE/DX =    0.0                 !
 ! D123  D(25,29,30,16)       -175.752          -DE/DX =    0.0                 !
 ! D124  D(26,29,30,16)          2.1451         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   37       4.010 Angstoms.
 Leave Link  103 at Sat Jul 31 00:10:25 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.906825   -0.987206    0.267199
      2          6           0       -4.179810   -0.806149   -0.588067
      3          6           0       -5.465007   -0.962457    0.216671
      4          1           0       -5.470215   -1.893716    0.775334
      5          1           0       -6.311512   -0.976610   -0.462250
      6          1           0       -5.608315   -0.145239    0.913310
      7          6           0       -4.168758    0.494514   -1.385436
      8          1           0       -3.262088    0.621511   -1.970308
      9          1           0       -4.269294    1.357108   -0.732040
     10          1           0       -5.005044    0.507433   -2.075922
     11          6           0       -2.542558    0.195027    1.132966
     12          8           0       -1.422043    0.668151    1.155430
     13          7           0       -1.721299   -1.318064   -0.547787
     14          1           0       -1.583838   -2.316238   -0.550535
     15          1           0       -1.874298   -1.052281   -1.509793
     16         29           0       -0.049574   -0.254340   -0.000125
     17          1           0        3.807666   -2.165864   -1.378832
     18          1           0        5.048956   -2.707358    0.687340
     19          1           0        5.476660   -1.012101    0.883283
     20          6           0        5.207286   -1.771643    0.159307
     21          6           0        3.976558   -1.377015   -0.649151
     22          1           0        4.423371    0.745532   -0.719760
     23          6           0        4.192519   -0.067927   -1.402215
     24          1           0        3.328982    0.224706   -1.993171
     25          8           0        3.521755    0.110150    1.844661
     26          6           0        2.680505   -1.371353    0.189086
     27          1           0        6.048096   -1.907071   -0.513297
     28          7           0        1.467285   -1.473032   -0.644802
     29          6           0        2.501403   -0.178669    1.098246
     30          8           0        1.459931    0.446851    1.155537
     31          1           0        3.322808    0.857578    2.415752
     32          1           0        5.029841   -0.171789   -2.083710
     33         17           0        0.030468    1.266789   -1.915019
     34          1           0       -4.139176   -1.636875   -1.289190
     35          1           0       -3.073266   -1.805496    0.961431
     36          8           0       -3.498631    0.651941    1.880144
     37          1           0       -3.186953    1.384261    2.419566
     38          1           0        2.696724   -2.229902    0.854421
     39          1           0        1.653345   -1.129311   -1.576228
     40          1           0        1.211096   -2.442056   -0.747776
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544264   0.000000
     3  C    2.558801   1.524390   0.000000
     4  H    2.766032   2.169518   1.085990   0.000000
     5  H    3.481968   2.142204   1.085221   1.755129   0.000000
     6  H    2.902484   2.175215   1.083368   1.759341   1.754374
     7  C    2.553267   1.525662   2.523841   3.473667   2.758238
     8  H    2.778600   2.188840   3.484922   4.329058   3.758619
     9  H    2.889742   2.169889   2.776718   3.779186   3.112825
    10  H    3.482339   2.149470   2.761906   3.756536   2.552093
    11  C    1.509939   2.577770   3.274152   3.614128   4.257048
    12  O    2.394523   3.580310   4.459339   4.805761   5.406388
    13  N    1.476191   2.511565   3.837474   4.017014   4.603690
    14  H    2.045803   3.003473   4.181483   4.128000   4.914600
    15  H    2.056222   2.495104   3.985215   4.342861   4.559818
    16  Cu   2.961830   4.208209   5.465834   5.715964   6.320372
    17  H    7.013062   8.140879   9.485583   9.528566  10.229966
    18  H    8.150453   9.508490  10.668159  10.550958  11.548907
    19  H    8.406129   9.770092  10.962067  10.982850  11.864768
    20  C    8.152655   9.466167  10.703080  10.695954  11.562920
    21  C    6.955042   8.176549   9.490240   9.567532  10.297555
    22  H    7.596594   8.742985  10.078400  10.348140  10.875192
    23  C    7.350694   8.444152   9.833045  10.071924  10.585079
    24  H    6.742647   7.708368   9.144780   9.464577   9.834938
    25  O    6.709636   8.128460   9.195799   9.274398  10.158544
    26  C    5.601064   6.927290   8.155815   8.188455   9.024213
    27  H    9.035814  10.287259  11.574830  11.590179  12.394687
    28  N    4.494509   5.686619   7.004248   7.093847   7.796758
    29  C    5.531121   6.919248   8.053272   8.160414   8.985507
    30  O    4.681263   6.034637   7.128982   7.324598   8.064663
    31  H    6.843086   8.251072   9.239814   9.358304  10.220922
    32  H    8.317592   9.351846  10.773056  11.017729  11.484909
    33  Cl   4.297703   4.876916   6.301895   6.890886   6.882157
    34  H    2.088804   1.087809   2.116668   2.469796   2.416365
    35  H    1.085937   2.150367   2.643068   2.405781   3.633202
    36  O    2.374580   2.946540   3.039746   3.404132   4.006405
    37  H    3.214811   3.850911   3.943267   4.319944   4.862246
    38  H    5.769652   7.169000   8.284141   8.174239   9.189814
    39  H    4.920728   5.925082   7.342565   7.540509   8.043830
    40  H    4.483752   5.635918   6.905775   6.874625   7.669334
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.786726   0.000000
     8  H    3.795779   1.086395   0.000000
     9  H    2.599461   1.086785   1.757520   0.000000
    10  H    3.118561   1.084579   1.749875   1.751941   0.000000
    11  C    3.092393   3.012734   3.214019   2.794690   4.056894
    12  O    4.271428   3.745744   3.627421   3.484830   4.827563
    13  N    4.314999   3.158663   2.856492   3.699023   4.055936
    14  H    4.801301   3.908861   3.669148   4.553909   4.690903
    15  H    4.542800   2.769943   2.222524   3.485120   3.543272
    16  Cu   5.634347   4.409937   3.868977   4.575860   5.426409
    17  H    9.899370   8.408388   7.622383   8.835550   9.235600
    18  H   10.963254   9.975702   9.339053  10.264711  10.911160
    19  H   11.118859  10.022528   9.336883  10.159037  10.996909
    20  C   10.963163   9.768925   9.054984  10.019439  10.699632
    21  C    9.789195   8.389929   7.624799   8.687714   9.287410
    22  H   10.202702   8.621532   7.787524   8.714161   9.528425
    23  C   10.070947   8.380189   7.507943   8.607098   9.240134
    24  H    9.405305   7.527167   6.603043   7.785023   8.339231
    25  O    9.181003   8.350165   7.799744   8.300285   9.393354
    26  C    8.410255   7.271381   6.629396   7.522810   8.229688
    27  H   11.874813  10.531493   9.756851  10.823643  11.421188
    28  N    7.365790   6.015377   5.339574   6.397315   6.918193
    29  C    8.111896   7.149329   6.578309   7.179895   8.178804
    30  O    7.097136   6.175836   5.665587   6.100453   7.227855
    31  H    9.111966   8.408591   7.915434   8.233962   9.468413
    32  H   11.052293   9.249095   8.330562   9.520422  10.057848
    33  Cl   6.464452   4.302367   3.355646   4.460442   5.094987
    34  H    3.038807   2.133766   2.516647   3.048160   2.442689
    35  H    3.030716   3.463804   3.810658   3.781586   4.278659
    36  O    2.453779   3.337344   3.857831   2.813305   4.235637
    37  H    3.235919   4.029098   4.456279   3.332389   4.927849
    38  H    8.562883   7.718435   7.184503   7.994304   8.683153
    39  H    7.739373   6.047321   5.232796   6.478625   6.874792
    40  H    7.385048   6.162214   5.557823   6.668475   7.007414
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216514   0.000000
    13  N    2.406001   2.633544   0.000000
    14  H    3.171714   3.441376   1.007598   0.000000
    15  H    2.997753   3.204347   1.009706   1.613112   0.000000
    16  Cu   2.775031   2.017416   2.055750   2.628372   2.499086
    17  H    7.225530   6.465600   5.654984   5.456831   5.791540
    18  H    8.139626   7.313480   7.020828   6.758643   7.449706
    19  H    8.113407   7.105590   7.345215   7.321697   7.730784
    20  C    8.054557   7.133923   6.979327   6.849805   7.311102
    21  C    6.938741   6.048480   5.699063   5.640024   5.922725
    22  H    7.229096   6.139315   6.484209   6.744600   6.596736
    23  C    7.201219   6.213426   6.104599   6.256721   6.147096
    24  H    6.651962   5.716867   5.474907   5.716065   5.379449
    25  O    6.106522   5.022702   5.937441   6.139332   6.459179
    26  C    5.533972   4.682339   4.463373   4.429951   4.871779
    27  H    8.996018   8.075853   7.791766   7.642985   8.030442
    28  N    4.692731   4.021656   3.193821   3.166896   3.477272
    29  C    5.057905   4.014200   4.673206   4.896619   5.168349
    30  O    4.010467   2.890458   4.017021   4.450828   4.524209
    31  H    6.040450   4.913034   6.241714   6.553407   6.787295
    32  H    8.235459   7.268035   7.017898   7.119693   6.983680
    33  Cl   4.130296   3.449031   3.408734   4.160033   3.028271
    34  H    3.431018   4.321125   2.549009   2.745341   2.349487
    35  H    2.076817   2.980454   2.084021   2.182955   2.848123
    36  O    1.296580   2.199475   3.596481   4.287740   4.127288
    37  H    1.866779   2.285992   4.272691   5.008510   4.806211
    38  H    5.779961   5.045152   4.724041   4.506059   5.279256
    39  H    5.167127   4.488968   3.532922   3.597248   3.529110
    40  H    4.957955   4.497666   3.146791   2.804709   3.468689
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.520294   0.000000
    18  H    5.699554   2.470442   0.000000
    19  H    5.647466   3.038729   1.759325   0.000000
    20  C    5.473774   2.116652   1.086026   1.083332   0.000000
    21  C    4.229819   1.087769   2.169345   2.175275   1.524476
    22  H    4.639489   3.047900   3.780706   2.601622   2.779110
    23  C    4.471684   2.133072   3.473661   2.786393   2.524034
    24  H    3.951754   2.514234   4.329025   3.796868   3.485197
    25  O    4.036146   3.956374   3.407358   2.450582   3.036870
    26  C    2.955816   2.088087   2.764548   2.903353   2.558465
    27  H    6.338489   2.415710   1.755071   1.754408   1.085218
    28  N    2.049800   2.548764   4.015785   4.315390   3.837104
    29  C    2.778422   3.433829   3.612913   3.097252   3.277343
    30  O    2.026284   4.331416   4.800974   4.282147   4.467311
    31  H    4.294855   4.875977   4.321547   3.237783   3.944060
    32  H    5.490774   2.442723   3.756088   3.115898   2.760823
    33  Cl   2.446847   5.132039   6.910234   6.533364   6.350933
    34  H    4.505323   7.964933   9.459089   9.877970   9.458999
    35  H    3.531769   7.276944   8.176733   8.587015   8.319381
    36  O    4.031470   8.481917   9.261151   9.182517   9.199350
    37  H    4.287548   8.715269   9.357999   9.119261   9.248338
    38  H    3.489305   2.495137   2.406008   3.035114   2.645016
    39  H    2.479840   2.398855   4.375402   4.547601   4.006890
    40  H    2.633320   2.686390   4.105984   4.785411   4.152323
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.170215   0.000000
    23  C    1.525600   1.086625   0.000000
    24  H    2.188894   1.757989   1.086536   0.000000
    25  O    2.938980   2.791573   3.320217   3.844378   0.000000
    26  C    1.543511   2.888735   2.552909   2.780319   2.375601
    27  H    2.142589   3.117476   2.759672   3.758734   4.001443
    28  N    2.511113   3.696768   3.158306   2.857680   3.595099
    29  C    2.581765   2.802366   3.020669   3.225594   1.296792
    30  O    3.593995   3.519649   3.778112   3.668387   2.199859
    31  H    3.848951   3.324940   4.023658   4.454118   0.961444
    32  H    2.149403   1.752039   1.084588   1.748807   4.217335
    33  Cl   4.915664   4.582353   4.400807   3.460093   5.259477
    34  H    8.145079   8.906028   8.478886   7.728807   8.459490
    35  H    7.244142   8.095290   7.835662   7.337586   6.924167
    36  O    8.148156   8.338248   8.393204   7.861387   7.041350
    37  H    8.267863   8.257141   8.436318   7.954510   6.852783
    38  H    2.150841   3.783195   3.464670   3.812300   2.671534
    39  H    2.513593   3.452770   2.757575   2.194302   4.090195
    40  H    2.965100   4.525507   3.866996   3.626026   4.309713
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.481524   0.000000
    28  N    1.475673   4.603207   0.000000
    29  C    1.510346   4.261863   2.404785   0.000000
    30  O    2.393678   5.420075   2.631962   1.216233   0.000000
    31  H    3.215389   4.863107   4.271030   1.866637   2.286296
    32  H    3.481944   2.552302   4.056537   4.064220   4.860009
    33  Cl   4.290658   6.946226   3.344326   4.156277   3.484820
    34  H    6.983111  10.220349   5.645749   7.205797   6.455122
    35  H    5.821587   9.240367   4.827744   5.808806   5.065631
    36  O    6.718267  10.169420   5.962481   6.107511   5.015422
    37  H    6.855327  10.233313   6.262300   6.045332   4.906123
    38  H    1.086296   3.634084   2.081355   2.074888   2.964007
    39  H    2.056690   4.587872   1.010108   2.962386   3.159784
    40  H    2.045306   4.872141   1.007592   3.193056   3.468472
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.921251   0.000000
    33  Cl   5.455505   5.204968   0.000000
    34  H    8.696556   9.319260   5.119458   0.000000
    35  H    7.079320   8.809212   5.229346   2.495975   0.000000
    36  O    6.845523   9.440630   5.218797   3.961521   2.657812
    37  H    6.531034   9.498236   5.399465   4.877382   3.509079
    38  H    3.516002   4.279238   5.196688   7.188621   5.786567
    39  H    4.761379   3.546140   2.913727   5.821796   5.407198
    40  H    5.035356   4.639142   4.063480   5.437542   4.656431
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961464   0.000000
    38  H    6.909382   7.080220   0.000000
    39  H    6.454628   6.761131   2.864960   0.000000
    40  H    6.217741   6.634425   2.195252   1.614068   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.56D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.803594    0.340831    0.888558
      2          6           0       -4.080678   -0.526729    0.854682
      3          6           0       -5.356522    0.283819    1.052160
      4          1           0       -5.298278    0.900711    1.944027
      5          1           0       -6.195334   -0.394474    1.170553
      6          1           0       -5.562912    0.926653    0.204897
      7          6           0       -4.158145   -1.405383   -0.390152
      8          1           0       -3.259166   -1.995386   -0.545027
      9          1           0       -4.324861   -0.808512   -1.282931
     10          1           0       -4.988640   -2.096924   -0.298710
     11          6           0       -2.531151    1.130170   -0.369471
     12          8           0       -1.447812    1.124616   -0.922872
     13          7           0       -1.591987   -0.449078    1.183844
     14          1           0       -1.382943   -0.387908    2.167619
     15          1           0       -1.757426   -1.426371    0.991401
     16         29           0       -0.004887    0.032920   -0.030609
     17          1           0        3.989028   -1.213549    1.680536
     18          1           0        5.252527    0.885372    1.998636
     19          1           0        5.555669    0.973664    0.267876
     20          6           0        5.346482    0.299063    1.089315
     21          6           0        4.095848   -0.535319    0.836832
     22          1           0        4.389008   -0.740242   -1.303704
     23          6           0        4.221854   -1.369893   -0.434019
     24          1           0        3.343371   -1.979996   -0.625339
     25          8           0        3.518714    1.857702   -0.768772
     26          6           0        2.797284    0.298311    0.871752
     27          1           0        6.199260   -0.361890    1.205976
     28          7           0        1.600042   -0.529770    1.113622
     29          6           0        2.526746    1.129224   -0.360132
     30          8           0        1.442553    1.144476   -0.911056
     31          1           0        3.262684    2.379585   -1.534580
     32          1           0        5.068936   -2.041739   -0.347960
     33         17           0       -0.022100   -1.974904   -1.428967
     34          1           0       -3.975690   -1.173378    1.723102
     35          1           0       -2.915189    1.085497    1.671040
     36          8           0       -3.522544    1.844821   -0.802523
     37          1           0       -3.267991    2.337062   -1.588216
     38          1           0        2.870961    1.017064    1.682928
     39          1           0        1.766958   -1.480851    0.817137
     40          1           0        1.415026   -0.571252    2.103213
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7301617      0.1661901      0.1579936
 Leave Link  202 at Sat Jul 31 00:10:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38729-102.73069 -39.76226 -34.84220 -34.83939
 Alpha  occ. eigenvalues --  -34.80424 -19.77497 -19.77471 -19.73747 -19.73675
 Alpha  occ. eigenvalues --  -14.85885 -14.85873 -10.78314 -10.78293 -10.66925
 Alpha  occ. eigenvalues --  -10.66919 -10.61327 -10.61283 -10.57878 -10.57857
 Alpha  occ. eigenvalues --  -10.57376 -10.57362  -9.80711  -7.45633  -7.45504
 Alpha  occ. eigenvalues --   -7.45501  -4.79146  -3.24391  -3.23868  -3.16899
 Alpha  occ. eigenvalues --   -1.32502  -1.32433  -1.22780  -1.22593  -1.08876
 Alpha  occ. eigenvalues --   -1.08644  -0.94201  -0.94071  -0.86275  -0.86071
 Alpha  occ. eigenvalues --   -0.84472  -0.80320  -0.80316  -0.76065  -0.76030
 Alpha  occ. eigenvalues --   -0.70267  -0.70107  -0.68230  -0.68008  -0.66011
 Alpha  occ. eigenvalues --   -0.65456  -0.61492  -0.60274  -0.59681  -0.59655
 Alpha  occ. eigenvalues --   -0.58926  -0.58875  -0.57499  -0.56504  -0.55504
 Alpha  occ. eigenvalues --   -0.55001  -0.54796  -0.53693  -0.53378  -0.52676
 Alpha  occ. eigenvalues --   -0.52560  -0.50824  -0.50272  -0.48539  -0.48010
 Alpha  occ. eigenvalues --   -0.46510  -0.46007  -0.45551  -0.45178  -0.44935
 Alpha  occ. eigenvalues --   -0.44440  -0.44156  -0.42501  -0.41538  -0.41434
 Alpha  occ. eigenvalues --   -0.41398  -0.40471  -0.40197  -0.37873  -0.34011
 Alpha  occ. eigenvalues --   -0.33077  -0.33022
 Alpha virt. eigenvalues --   -0.00798   0.00448   0.00477   0.01591   0.01615
 Alpha virt. eigenvalues --    0.02418   0.02660   0.02784   0.03544   0.04289
 Alpha virt. eigenvalues --    0.04426   0.04631   0.05026   0.05247   0.05878
 Alpha virt. eigenvalues --    0.06564   0.06709   0.06774   0.06840   0.07394
 Alpha virt. eigenvalues --    0.08158   0.08420   0.09090   0.09548   0.09756
 Alpha virt. eigenvalues --    0.10062   0.10446   0.10732   0.10918   0.11258
 Alpha virt. eigenvalues --    0.11280   0.11972   0.12638   0.12895   0.13345
 Alpha virt. eigenvalues --    0.13444   0.13580   0.13935   0.14082   0.14188
 Alpha virt. eigenvalues --    0.14940   0.15073   0.15183   0.15307   0.15622
 Alpha virt. eigenvalues --    0.15632   0.16074   0.16259   0.16430   0.16613
 Alpha virt. eigenvalues --    0.16825   0.17263   0.17410   0.17484   0.18090
 Alpha virt. eigenvalues --    0.18384   0.18779   0.19092   0.19259   0.19584
 Alpha virt. eigenvalues --    0.19757   0.20173   0.20233   0.20470   0.20758
 Alpha virt. eigenvalues --    0.20934   0.21055   0.21704   0.21929   0.22217
 Alpha virt. eigenvalues --    0.22495   0.23299   0.23956   0.24220   0.24534
 Alpha virt. eigenvalues --    0.24625   0.24906   0.25579   0.25874   0.26293
 Alpha virt. eigenvalues --    0.26583   0.26676   0.27046   0.27543   0.27881
 Alpha virt. eigenvalues --    0.28219   0.28367   0.28581   0.29133   0.29532
 Alpha virt. eigenvalues --    0.29585   0.30452   0.30615   0.31099   0.31216
 Alpha virt. eigenvalues --    0.31599   0.32064   0.32642   0.33269   0.33367
 Alpha virt. eigenvalues --    0.33535   0.33981   0.34197   0.34769   0.35050
 Alpha virt. eigenvalues --    0.35351   0.36086   0.36377   0.37041   0.37254
 Alpha virt. eigenvalues --    0.37502   0.37898   0.38518   0.39235   0.39397
 Alpha virt. eigenvalues --    0.39657   0.39998   0.40874   0.41514   0.41995
 Alpha virt. eigenvalues --    0.42291   0.42940   0.43251   0.43834   0.44336
 Alpha virt. eigenvalues --    0.45343   0.45561   0.46689   0.47075   0.47492
 Alpha virt. eigenvalues --    0.48444   0.48708   0.48928   0.50469   0.50862
 Alpha virt. eigenvalues --    0.50924   0.52551   0.52935   0.53482   0.53844
 Alpha virt. eigenvalues --    0.54086   0.54527   0.56192   0.56696   0.56803
 Alpha virt. eigenvalues --    0.57855   0.59082   0.59618   0.60706   0.61321
 Alpha virt. eigenvalues --    0.61862   0.62177   0.62384   0.63017   0.63792
 Alpha virt. eigenvalues --    0.64095   0.64388   0.65518   0.67569   0.68600
 Alpha virt. eigenvalues --    0.69583   0.70502   0.70983   0.71076   0.71757
 Alpha virt. eigenvalues --    0.72029   0.72492   0.73063   0.74275   0.74744
 Alpha virt. eigenvalues --    0.75066   0.75369   0.75869   0.76295   0.76587
 Alpha virt. eigenvalues --    0.76870   0.78086   0.78440   0.79204   0.79910
 Alpha virt. eigenvalues --    0.80148   0.80481   0.81005   0.81459   0.81656
 Alpha virt. eigenvalues --    0.81953   0.82999   0.83572   0.83887   0.84337
 Alpha virt. eigenvalues --    0.85799   0.85948   0.86977   0.87804   0.88550
 Alpha virt. eigenvalues --    0.89639   0.91465   0.92259   0.94667   0.95347
 Alpha virt. eigenvalues --    0.95713   0.97034   0.98839   0.99858   1.01353
 Alpha virt. eigenvalues --    1.02071   1.03074   1.06065   1.06534   1.08063
 Alpha virt. eigenvalues --    1.08378   1.10292   1.10723   1.11600   1.13382
 Alpha virt. eigenvalues --    1.14961   1.15427   1.16407   1.17755   1.18396
 Alpha virt. eigenvalues --    1.19333   1.19996   1.21123   1.21887   1.25116
 Alpha virt. eigenvalues --    1.25167   1.26104   1.27068   1.27942   1.28439
 Alpha virt. eigenvalues --    1.30525   1.31588   1.32105   1.32501   1.33644
 Alpha virt. eigenvalues --    1.34393   1.36023   1.36637   1.39049   1.40017
 Alpha virt. eigenvalues --    1.43102   1.43411   1.45858   1.47140   1.48614
 Alpha virt. eigenvalues --    1.52648   1.53615   1.54751   1.55416   1.55722
 Alpha virt. eigenvalues --    1.55945   1.57349   1.57590   1.58684   1.58969
 Alpha virt. eigenvalues --    1.59343   1.59689   1.61845   1.61987   1.62871
 Alpha virt. eigenvalues --    1.63048   1.65191   1.65494   1.66220   1.66546
 Alpha virt. eigenvalues --    1.67525   1.68803   1.68838   1.69115   1.71245
 Alpha virt. eigenvalues --    1.72114   1.72483   1.72639   1.73488   1.74898
 Alpha virt. eigenvalues --    1.76108   1.76329   1.76492   1.76667   1.78144
 Alpha virt. eigenvalues --    1.79583   1.80143   1.80477   1.81749   1.82161
 Alpha virt. eigenvalues --    1.84680   1.84918   1.86529   1.86792   1.88300
 Alpha virt. eigenvalues --    1.88863   1.89872   1.90097   1.90345   1.92222
 Alpha virt. eigenvalues --    1.93056   1.93183   1.93612   1.95539   1.96301
 Alpha virt. eigenvalues --    1.96552   1.99534   2.00642   2.01360   2.02387
 Alpha virt. eigenvalues --    2.03424   2.03765   2.06139   2.06735   2.08504
 Alpha virt. eigenvalues --    2.09328   2.10587   2.12123   2.12336   2.12831
 Alpha virt. eigenvalues --    2.15558   2.16027   2.17555   2.18587   2.20713
 Alpha virt. eigenvalues --    2.21224   2.22230   2.22957   2.24648   2.26121
 Alpha virt. eigenvalues --    2.27853   2.28402   2.29214   2.29470   2.32179
 Alpha virt. eigenvalues --    2.32276   2.33510   2.35151   2.35978   2.38880
 Alpha virt. eigenvalues --    2.40910   2.44260   2.45138   2.47819   2.48426
 Alpha virt. eigenvalues --    2.49615   2.50928   2.52878   2.53008   2.56541
 Alpha virt. eigenvalues --    2.58414   2.59704   2.60480   2.60773   2.62737
 Alpha virt. eigenvalues --    2.63466   2.64017   2.64476   2.64800   2.65240
 Alpha virt. eigenvalues --    2.65394   2.66422   2.67196   2.67814   2.70436
 Alpha virt. eigenvalues --    2.70599   2.71420   2.72561   2.73150   2.75049
 Alpha virt. eigenvalues --    2.75708   2.76509   2.76585   2.78078   2.78808
 Alpha virt. eigenvalues --    2.80677   2.80916   2.81995   2.82819   2.85419
 Alpha virt. eigenvalues --    2.85709   2.86799   2.87553   2.88698   2.89541
 Alpha virt. eigenvalues --    2.90590   2.91658   2.95765   2.95901   2.97027
 Alpha virt. eigenvalues --    2.97399   2.97774   2.99495   3.00412   3.01742
 Alpha virt. eigenvalues --    3.05297   3.06345   3.08096   3.08722   3.10016
 Alpha virt. eigenvalues --    3.10982   3.12519   3.12981   3.14277   3.15804
 Alpha virt. eigenvalues --    3.16594   3.17670   3.19035   3.22777   3.26139
 Alpha virt. eigenvalues --    3.26701   3.30134   3.31790   3.33015   3.33743
 Alpha virt. eigenvalues --    3.35792   3.36873   3.39419   3.40210   3.42181
 Alpha virt. eigenvalues --    3.43817   3.46392   3.48132   3.59890   3.59941
 Alpha virt. eigenvalues --    3.70845   3.72364   3.73253   3.75665   3.80120
 Alpha virt. eigenvalues --    3.84131   3.94738   3.94828   3.94930   3.95266
 Alpha virt. eigenvalues --    3.98079   3.98556   3.98832   3.99397   3.99596
 Alpha virt. eigenvalues --    4.01813   4.02169   4.02546   4.03536   4.04527
 Alpha virt. eigenvalues --    4.07384   4.08958   4.09373   4.13772   4.14139
 Alpha virt. eigenvalues --    4.23389   4.24142   4.25080   4.27786   4.37255
 Alpha virt. eigenvalues --    4.39980   4.40360   4.47492   4.47596   4.52023
 Alpha virt. eigenvalues --    4.53264   4.89664   4.90465   4.98420   4.98933
 Alpha virt. eigenvalues --    5.17690   5.18727   5.26312   5.26495   5.46086
 Alpha virt. eigenvalues --    5.46329   5.60371   5.61397   5.84755   5.85007
 Alpha virt. eigenvalues --    6.12089   6.12483   7.61531   7.64393   7.67451
 Alpha virt. eigenvalues --    7.73523   7.79440  10.07794  10.15129  10.16635
 Alpha virt. eigenvalues --   10.28731  24.20070  24.20838  24.24034  24.24867
 Alpha virt. eigenvalues --   24.27896  24.28309  24.41865  24.42102  24.42820
 Alpha virt. eigenvalues --   24.43600  26.31602  26.57877  26.77149  33.00809
 Alpha virt. eigenvalues --   36.10214  36.11530  43.73363  43.74544  43.84063
 Alpha virt. eigenvalues --   50.48810  50.49864  50.60389  50.61412 185.53761
 Alpha virt. eigenvalues --  217.12621 982.32984
  Beta  occ. eigenvalues -- -325.38726-102.73071 -39.73198 -34.80500 -34.80394
  Beta  occ. eigenvalues --  -34.79651 -19.77492 -19.77466 -19.73577 -19.73514
  Beta  occ. eigenvalues --  -14.85669 -14.85666 -10.78319 -10.78297 -10.66928
  Beta  occ. eigenvalues --  -10.66922 -10.61324 -10.61279 -10.57878 -10.57857
  Beta  occ. eigenvalues --  -10.57375 -10.57360  -9.80714  -7.45638  -7.45507
  Beta  occ. eigenvalues --   -7.45504  -4.72408  -3.14852  -3.13785  -3.13694
  Beta  occ. eigenvalues --   -1.32394  -1.32328  -1.22557  -1.22355  -1.08554
  Beta  occ. eigenvalues --   -1.08294  -0.94131  -0.93986  -0.86240  -0.86032
  Beta  occ. eigenvalues --   -0.84473  -0.80317  -0.80312  -0.75958  -0.75799
  Beta  occ. eigenvalues --   -0.70171  -0.70030  -0.67644  -0.65840  -0.65380
  Beta  occ. eigenvalues --   -0.65033  -0.60052  -0.59532  -0.59461  -0.58850
  Beta  occ. eigenvalues --   -0.58205  -0.57258  -0.55366  -0.54377  -0.53752
  Beta  occ. eigenvalues --   -0.53399  -0.52695  -0.52213  -0.52114  -0.50830
  Beta  occ. eigenvalues --   -0.50577  -0.50241  -0.48076  -0.47951  -0.46328
  Beta  occ. eigenvalues --   -0.46265  -0.45467  -0.45368  -0.44768  -0.44550
  Beta  occ. eigenvalues --   -0.43954  -0.43628  -0.41479  -0.41419  -0.41164
  Beta  occ. eigenvalues --   -0.40745  -0.40400  -0.39608  -0.33652  -0.33033
  Beta  occ. eigenvalues --   -0.32996
  Beta virt. eigenvalues --   -0.03768  -0.00774   0.00474   0.00497   0.01616
  Beta virt. eigenvalues --    0.01637   0.02432   0.02669   0.02802   0.03548
  Beta virt. eigenvalues --    0.04301   0.04436   0.04640   0.05034   0.05249
  Beta virt. eigenvalues --    0.05898   0.06587   0.06726   0.06792   0.06845
  Beta virt. eigenvalues --    0.07404   0.08163   0.08425   0.09098   0.09568
  Beta virt. eigenvalues --    0.09789   0.10070   0.10455   0.10741   0.10922
  Beta virt. eigenvalues --    0.11294   0.11326   0.11973   0.12671   0.12897
  Beta virt. eigenvalues --    0.13353   0.13456   0.13593   0.13950   0.14096
  Beta virt. eigenvalues --    0.14199   0.14948   0.15085   0.15195   0.15405
  Beta virt. eigenvalues --    0.15627   0.15640   0.16087   0.16267   0.16444
  Beta virt. eigenvalues --    0.16620   0.16882   0.17305   0.17429   0.17507
  Beta virt. eigenvalues --    0.18107   0.18404   0.18801   0.19159   0.19296
  Beta virt. eigenvalues --    0.19591   0.19845   0.20176   0.20256   0.20509
  Beta virt. eigenvalues --    0.20767   0.20964   0.21069   0.21745   0.21964
  Beta virt. eigenvalues --    0.22240   0.22531   0.23327   0.23966   0.24264
  Beta virt. eigenvalues --    0.24571   0.24674   0.24924   0.25601   0.25896
  Beta virt. eigenvalues --    0.26325   0.26597   0.26694   0.27103   0.27569
  Beta virt. eigenvalues --    0.27925   0.28229   0.28404   0.28600   0.29151
  Beta virt. eigenvalues --    0.29566   0.29625   0.30463   0.30660   0.31142
  Beta virt. eigenvalues --    0.31241   0.31626   0.32090   0.32704   0.33320
  Beta virt. eigenvalues --    0.33384   0.33598   0.34022   0.34243   0.34789
  Beta virt. eigenvalues --    0.35104   0.35409   0.36154   0.36395   0.37124
  Beta virt. eigenvalues --    0.37299   0.37519   0.37929   0.38539   0.39279
  Beta virt. eigenvalues --    0.39412   0.39701   0.40057   0.40902   0.41549
  Beta virt. eigenvalues --    0.42007   0.42321   0.42961   0.43313   0.43943
  Beta virt. eigenvalues --    0.44414   0.45466   0.45592   0.46710   0.47118
  Beta virt. eigenvalues --    0.47520   0.48487   0.48765   0.49017   0.50500
  Beta virt. eigenvalues --    0.50915   0.51012   0.52647   0.52999   0.53580
  Beta virt. eigenvalues --    0.53878   0.54123   0.54582   0.56219   0.56785
  Beta virt. eigenvalues --    0.56856   0.57885   0.59212   0.59660   0.60724
  Beta virt. eigenvalues --    0.61355   0.61885   0.62200   0.62421   0.63025
  Beta virt. eigenvalues --    0.63901   0.64183   0.64407   0.65542   0.67646
  Beta virt. eigenvalues --    0.68655   0.69666   0.70528   0.70995   0.71139
  Beta virt. eigenvalues --    0.71787   0.72066   0.72640   0.73157   0.74308
  Beta virt. eigenvalues --    0.74768   0.75092   0.75394   0.75890   0.76325
  Beta virt. eigenvalues --    0.76603   0.76896   0.78092   0.78516   0.79255
  Beta virt. eigenvalues --    0.79947   0.80180   0.80514   0.81025   0.81475
  Beta virt. eigenvalues --    0.81797   0.82014   0.83121   0.83653   0.83925
  Beta virt. eigenvalues --    0.84348   0.85814   0.86169   0.87015   0.87865
  Beta virt. eigenvalues --    0.88598   0.89663   0.91486   0.92335   0.94740
  Beta virt. eigenvalues --    0.95404   0.95821   0.97085   0.99036   0.99928
  Beta virt. eigenvalues --    1.01421   1.02149   1.03211   1.06081   1.06555
  Beta virt. eigenvalues --    1.08089   1.08680   1.10318   1.10826   1.11630
  Beta virt. eigenvalues --    1.13473   1.14991   1.15617   1.16476   1.17798
  Beta virt. eigenvalues --    1.18438   1.19352   1.20013   1.21155   1.22063
  Beta virt. eigenvalues --    1.25139   1.25415   1.26162   1.27149   1.27996
  Beta virt. eigenvalues --    1.28501   1.30563   1.31607   1.32134   1.32552
  Beta virt. eigenvalues --    1.33680   1.34422   1.36062   1.36672   1.39098
  Beta virt. eigenvalues --    1.40780   1.43207   1.43517   1.45954   1.47181
  Beta virt. eigenvalues --    1.48668   1.52777   1.53643   1.54813   1.55445
  Beta virt. eigenvalues --    1.55846   1.55968   1.57414   1.57638   1.58695
  Beta virt. eigenvalues --    1.59094   1.59380   1.59759   1.61924   1.62058
  Beta virt. eigenvalues --    1.62930   1.63104   1.65321   1.65561   1.66610
  Beta virt. eigenvalues --    1.67085   1.67896   1.68848   1.68888   1.69216
  Beta virt. eigenvalues --    1.71276   1.72169   1.72501   1.72682   1.73588
  Beta virt. eigenvalues --    1.74974   1.76188   1.76452   1.76556   1.76694
  Beta virt. eigenvalues --    1.78196   1.79618   1.80191   1.80528   1.81801
  Beta virt. eigenvalues --    1.82257   1.84750   1.84990   1.86639   1.86836
  Beta virt. eigenvalues --    1.88333   1.88961   1.90021   1.90136   1.90407
  Beta virt. eigenvalues --    1.92346   1.93123   1.93257   1.93995   1.95648
  Beta virt. eigenvalues --    1.96701   1.96858   1.99674   2.00720   2.01536
  Beta virt. eigenvalues --    2.02507   2.03543   2.03804   2.06283   2.06821
  Beta virt. eigenvalues --    2.08602   2.09419   2.10697   2.12281   2.12515
  Beta virt. eigenvalues --    2.13133   2.15609   2.16152   2.17577   2.18692
  Beta virt. eigenvalues --    2.20826   2.21479   2.22365   2.23237   2.24735
  Beta virt. eigenvalues --    2.26156   2.28213   2.28472   2.29288   2.29535
  Beta virt. eigenvalues --    2.33643   2.33718   2.33937   2.35232   2.36164
  Beta virt. eigenvalues --    2.38953   2.41295   2.44302   2.45195   2.47873
  Beta virt. eigenvalues --    2.48695   2.49642   2.52378   2.52906   2.53089
  Beta virt. eigenvalues --    2.56645   2.58430   2.59818   2.60636   2.60892
  Beta virt. eigenvalues --    2.62806   2.63475   2.64032   2.64495   2.64819
  Beta virt. eigenvalues --    2.65387   2.65426   2.66469   2.67233   2.67910
  Beta virt. eigenvalues --    2.70519   2.70706   2.71794   2.72656   2.73226
  Beta virt. eigenvalues --    2.75148   2.75726   2.76571   2.76629   2.78131
  Beta virt. eigenvalues --    2.78940   2.80734   2.80995   2.82014   2.82850
  Beta virt. eigenvalues --    2.85450   2.85740   2.86822   2.87607   2.88767
  Beta virt. eigenvalues --    2.89561   2.90712   2.91724   2.95829   2.96023
  Beta virt. eigenvalues --    2.97116   2.97512   2.97820   2.99559   3.00602
  Beta virt. eigenvalues --    3.01834   3.05712   3.06410   3.08148   3.08793
  Beta virt. eigenvalues --    3.10097   3.11014   3.12597   3.13015   3.14377
  Beta virt. eigenvalues --    3.16251   3.16611   3.17852   3.19085   3.22834
  Beta virt. eigenvalues --    3.26244   3.26768   3.30229   3.31904   3.33042
  Beta virt. eigenvalues --    3.33769   3.35855   3.37033   3.39519   3.40275
  Beta virt. eigenvalues --    3.42237   3.43932   3.46503   3.48240   3.59930
  Beta virt. eigenvalues --    3.59981   3.70927   3.72487   3.73412   3.75866
  Beta virt. eigenvalues --    3.80321   3.84228   3.94746   3.94837   3.94941
  Beta virt. eigenvalues --    3.95274   3.98236   3.98566   3.98851   3.99442
  Beta virt. eigenvalues --    3.99964   4.02222   4.02618   4.03267   4.04651
  Beta virt. eigenvalues --    4.06383   4.09109   4.09546   4.11325   4.17725
  Beta virt. eigenvalues --    4.18247   4.24242   4.24759   4.25241   4.28217
  Beta virt. eigenvalues --    4.38158   4.40252   4.41648   4.47518   4.47757
  Beta virt. eigenvalues --    4.52190   4.53507   4.89791   4.90591   4.98537
  Beta virt. eigenvalues --    4.99045   5.17688   5.18724   5.26434   5.26621
  Beta virt. eigenvalues --    5.46404   5.46663   5.60416   5.61440   5.84819
  Beta virt. eigenvalues --    5.85063   6.12221   6.12604   7.63535   7.65896
  Beta virt. eigenvalues --    7.69656   7.75552   7.90424  10.07885  10.17512
  Beta virt. eigenvalues --   10.19356  10.32801  24.20069  24.20836  24.24032
  Beta virt. eigenvalues --   24.24865  24.27897  24.28310  24.41867  24.42104
  Beta virt. eigenvalues --   24.42820  24.43600  26.31599  26.57876  26.77146
  Beta virt. eigenvalues --   33.03750  36.10394  36.11708  43.75378  43.76536
  Beta virt. eigenvalues --   43.87179  50.48839  50.49895  50.60496  50.61520
  Beta virt. eigenvalues --  185.54799 217.12620 982.33177
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   17.437625  -4.412450  -0.537211  -0.059433   0.031355  -0.043428
     2  C   -4.412450   8.394745  -0.043139   0.032356  -0.081523   0.066155
     3  C   -0.537211  -0.043139   6.106596   0.384597   0.414539   0.382510
     4  H   -0.059433   0.032356   0.384597   0.551773  -0.016300  -0.046269
     5  H    0.031355  -0.081523   0.414539  -0.016300   0.537922  -0.040661
     6  H   -0.043428   0.066155   0.382510  -0.046269  -0.040661   0.540178
     7  C    0.614322  -0.539719  -0.406372  -0.011734  -0.004245  -0.014393
     8  H   -0.082548  -0.066365   0.036588  -0.003322   0.005313  -0.003708
     9  H    0.059559   0.075771  -0.027989  -0.000686   0.002232   0.004428
    10  H   -0.068177  -0.040244   0.015487  -0.000934  -0.003212   0.006869
    11  C   -4.858906   1.057986   0.498256   0.028653   0.005185  -0.029913
    12  O   -0.050529   0.067073   0.000362   0.000618   0.000163   0.001425
    13  N   -1.941609   0.588431   0.193410  -0.006263  -0.001557   0.008567
    14  H   -0.077454   0.025624   0.003646  -0.001421  -0.000385   0.000648
    15  H    0.037750   0.036515  -0.045864   0.000877   0.001107  -0.000743
    16  Cu   0.300112  -0.067466  -0.113157   0.004472  -0.004449  -0.000600
    17  H   -0.000725  -0.000369  -0.000002   0.000000   0.000001   0.000003
    18  H   -0.000223   0.000003   0.000008   0.000001   0.000000   0.000000
    19  H    0.000229   0.000007  -0.000004   0.000000   0.000000   0.000000
    20  C    0.000453   0.000653  -0.000048   0.000007  -0.000001  -0.000004
    21  C   -0.017218   0.003255   0.000707  -0.000020   0.000010   0.000017
    22  H   -0.000987  -0.000170   0.000008   0.000000   0.000001   0.000000
    23  C   -0.009649   0.001662   0.000227  -0.000016   0.000003   0.000023
    24  H    0.005422  -0.000497  -0.000310  -0.000003  -0.000010  -0.000006
    25  O   -0.002976   0.000390   0.000013   0.000000   0.000000   0.000003
    26  C    0.028656  -0.022631  -0.000483   0.000003   0.000055   0.000103
    27  H    0.000110   0.000004  -0.000001   0.000000   0.000000   0.000000
    28  N    0.052492   0.010715  -0.005214   0.000014  -0.000034  -0.000378
    29  C    0.089394   0.015932  -0.005671   0.000287  -0.000089  -0.000343
    30  O   -0.015614   0.004661  -0.000809  -0.000001  -0.000011   0.000038
    31  H   -0.000907   0.000174  -0.000039   0.000002  -0.000001  -0.000003
    32  H   -0.000719   0.000160   0.000007   0.000000   0.000000   0.000000
    33  Cl  -0.043918   0.030558   0.005060  -0.000301   0.000268   0.000128
    34  H   -0.064132   0.558163  -0.060110  -0.008765  -0.016378   0.012125
    35  H    0.824784  -0.183207  -0.099895  -0.000658   0.002965  -0.002620
    36  O   -0.071493   0.005041   0.064141  -0.001345   0.003225  -0.014546
    37  H   -0.099075   0.018576  -0.010604   0.001081  -0.000401  -0.001876
    38  H    0.003006  -0.001079  -0.000352  -0.000030   0.000016   0.000000
    39  H    0.042558  -0.012820  -0.000045  -0.000151   0.000036   0.000038
    40  H   -0.014146   0.003697   0.001483   0.000027   0.000012  -0.000001
               7          8          9         10         11         12
     1  C    0.614322  -0.082548   0.059559  -0.068177  -4.858906  -0.050529
     2  C   -0.539719  -0.066365   0.075771  -0.040244   1.057986   0.067073
     3  C   -0.406372   0.036588  -0.027989   0.015487   0.498256   0.000362
     4  H   -0.011734  -0.003322  -0.000686  -0.000934   0.028653   0.000618
     5  H   -0.004245   0.005313   0.002232  -0.003212   0.005185   0.000163
     6  H   -0.014393  -0.003708   0.004428   0.006869  -0.029913   0.001425
     7  C    6.374511   0.305743   0.351533   0.402870  -0.507976  -0.020347
     8  H    0.305743   0.670725  -0.063718  -0.024360   0.115136   0.001481
     9  H    0.351533  -0.063718   0.535663  -0.025439  -0.086554   0.002755
    10  H    0.402870  -0.024360  -0.025439   0.503289   0.028610   0.000071
    11  C   -0.507976   0.115136  -0.086554   0.028610   8.974145   0.318228
    12  O   -0.020347   0.001481   0.002755   0.000071   0.318228   7.869436
    13  N   -0.014802   0.033508  -0.040614   0.024941   0.693516  -0.057689
    14  H    0.010513   0.001229  -0.000938   0.000531  -0.037530   0.001651
    15  H    0.009079  -0.014197   0.006986  -0.004629  -0.038936  -0.009680
    16  Cu   0.096300   0.016247   0.011909  -0.007025  -0.752258   0.295474
    17  H   -0.000204   0.000283  -0.000011  -0.000008   0.002206   0.000015
    18  H   -0.000016   0.000003  -0.000001   0.000000   0.000319   0.000004
    19  H    0.000017  -0.000013   0.000001   0.000000  -0.000299   0.000048
    20  C    0.000217  -0.000371   0.000012   0.000007  -0.005800  -0.000746
    21  C    0.001041  -0.000537  -0.000181   0.000159   0.021221   0.005808
    22  H   -0.000219   0.000271  -0.000014  -0.000010   0.002726  -0.000263
    23  C   -0.000991   0.001962  -0.000252   0.000002   0.007007   0.002128
    24  H    0.001798  -0.002638   0.000255   0.000010  -0.012313  -0.000017
    25  O   -0.000041   0.000028  -0.000016   0.000002   0.000976   0.000012
    26  C   -0.008296   0.005632  -0.000722  -0.000910   0.063286  -0.026866
    27  H    0.000005  -0.000010   0.000001   0.000000  -0.000127  -0.000012
    28  N    0.012581  -0.007357   0.001078   0.000193  -0.107074  -0.000478
    29  C    0.007173  -0.014596   0.003070   0.000181  -0.187209  -0.025726
    30  O    0.002008   0.000188  -0.000209   0.000047  -0.033140  -0.009523
    31  H   -0.000056  -0.000108   0.000040   0.000002  -0.000211  -0.000205
    32  H    0.000003   0.000010  -0.000011   0.000005   0.000069   0.000066
    33  Cl  -0.026958   0.024767  -0.003157   0.001957   0.155369  -0.030587
    34  H   -0.068509  -0.022947   0.014825  -0.001496  -0.072913   0.000410
    35  H    0.057226   0.002408  -0.000360  -0.006048  -0.221096  -0.019694
    36  O   -0.055172  -0.003965   0.007520   0.000418   0.399829  -0.108588
    37  H   -0.000222   0.002364  -0.002314   0.000451   0.083622  -0.008812
    38  H   -0.000215   0.000361   0.000054  -0.000059   0.003163  -0.000810
    39  H   -0.002016   0.002325   0.000294  -0.000336   0.001427   0.000098
    40  H   -0.000455   0.000508  -0.000224   0.000159   0.008933   0.001963
              13         14         15         16         17         18
     1  C   -1.941609  -0.077454   0.037750   0.300112  -0.000725  -0.000223
     2  C    0.588431   0.025624   0.036515  -0.067466  -0.000369   0.000003
     3  C    0.193410   0.003646  -0.045864  -0.113157  -0.000002   0.000008
     4  H   -0.006263  -0.001421   0.000877   0.004472   0.000000   0.000001
     5  H   -0.001557  -0.000385   0.001107  -0.004449   0.000001   0.000000
     6  H    0.008567   0.000648  -0.000743  -0.000600   0.000003   0.000000
     7  C   -0.014802   0.010513   0.009079   0.096300  -0.000204  -0.000016
     8  H    0.033508   0.001229  -0.014197   0.016247   0.000283   0.000003
     9  H   -0.040614  -0.000938   0.006986   0.011909  -0.000011  -0.000001
    10  H    0.024941   0.000531  -0.004629  -0.007025  -0.000008   0.000000
    11  C    0.693516  -0.037530  -0.038936  -0.752258   0.002206   0.000319
    12  O   -0.057689   0.001651  -0.009680   0.295474   0.000015   0.000004
    13  N    7.117678   0.386628   0.311812  -0.241635   0.000935  -0.000015
    14  H    0.386628   0.362141  -0.028300   0.002103  -0.000473   0.000089
    15  H    0.311812  -0.028300   0.407372  -0.022303   0.000914  -0.000162
    16  Cu  -0.241635   0.002103  -0.022303  30.897712   0.021536   0.005015
    17  H    0.000935  -0.000473   0.000914   0.021536   0.526963  -0.008311
    18  H   -0.000015   0.000089  -0.000162   0.005015  -0.008311   0.552438
    19  H   -0.000303  -0.000065   0.000035  -0.000194   0.010995  -0.045939
    20  C   -0.003746   0.000770   0.000256  -0.113300  -0.066040   0.385759
    21  C    0.023520  -0.001986  -0.011809  -0.068314   0.554805   0.023623
    22  H    0.000553  -0.000079   0.000424   0.009729   0.014409  -0.000783
    23  C    0.008659   0.000270  -0.004102   0.144797  -0.062060  -0.008680
    24  H   -0.005157  -0.000128   0.001413   0.008035  -0.023727  -0.003250
    25  O    0.001142   0.000294   0.000035  -0.049362   0.002321  -0.001931
    26  C   -0.027099  -0.000934   0.048017   0.314123  -0.049859  -0.050479
    27  H   -0.000023   0.000017   0.000034  -0.004742  -0.015172  -0.016287
    28  N   -0.044055   0.009416  -0.005641  -0.338769  -0.046056  -0.006409
    29  C   -0.066892   0.005137   0.010378  -0.847379  -0.078857   0.023733
    30  O   -0.000600   0.001739  -0.000312   0.290947  -0.000059   0.000889
    31  H    0.000071   0.000027   0.000266   0.005301  -0.001335   0.001083
    32  H    0.000238   0.000117  -0.000354  -0.006129  -0.001552  -0.000758
    33  Cl   0.074216   0.001418   0.045149  -0.861047   0.000089  -0.000551
    34  H   -0.040089   0.000202   0.000837   0.024031  -0.000022  -0.000002
    35  H   -0.134096  -0.009241   0.013411   0.012636   0.000053  -0.000053
    36  O    0.007975  -0.000505  -0.002422  -0.051679  -0.000009   0.000001
    37  H    0.000177  -0.001069   0.000606   0.003872   0.000007   0.000001
    38  H    0.000882  -0.000657   0.004152   0.009705  -0.006825  -0.000723
    39  H   -0.010722  -0.001875   0.001756  -0.022729   0.000773   0.000377
    40  H    0.013785  -0.003272  -0.008146   0.039413  -0.000948  -0.001319
              19         20         21         22         23         24
     1  C    0.000229   0.000453  -0.017218  -0.000987  -0.009649   0.005422
     2  C    0.000007   0.000653   0.003255  -0.000170   0.001662  -0.000497
     3  C   -0.000004  -0.000048   0.000707   0.000008   0.000227  -0.000310
     4  H    0.000000   0.000007  -0.000020   0.000000  -0.000016  -0.000003
     5  H    0.000000  -0.000001   0.000010   0.000001   0.000003  -0.000010
     6  H    0.000000  -0.000004   0.000017   0.000000   0.000023  -0.000006
     7  C    0.000017   0.000217   0.001041  -0.000219  -0.000991   0.001798
     8  H   -0.000013  -0.000371  -0.000537   0.000271   0.001962  -0.002638
     9  H    0.000001   0.000012  -0.000181  -0.000014  -0.000252   0.000255
    10  H    0.000000   0.000007   0.000159  -0.000010   0.000002   0.000010
    11  C   -0.000299  -0.005800   0.021221   0.002726   0.007007  -0.012313
    12  O    0.000048  -0.000746   0.005808  -0.000263   0.002128  -0.000017
    13  N   -0.000303  -0.003746   0.023520   0.000553   0.008659  -0.005157
    14  H   -0.000065   0.000770  -0.001986  -0.000079   0.000270  -0.000128
    15  H    0.000035   0.000256  -0.011809   0.000424  -0.004102   0.001413
    16  Cu  -0.000194  -0.113300  -0.068314   0.009729   0.144797   0.008035
    17  H    0.010995  -0.066040   0.554805   0.014409  -0.062060  -0.023727
    18  H   -0.045939   0.385759   0.023623  -0.000783  -0.008680  -0.003250
    19  H    0.538733   0.385592   0.070724   0.004257  -0.014158  -0.002922
    20  C    0.385592   6.088618  -0.086768  -0.024151  -0.377867   0.037083
    21  C    0.070724  -0.086768   8.221494   0.064318  -0.392454  -0.073088
    22  H    0.004257  -0.024151   0.064318   0.531312   0.361714  -0.063465
    23  C   -0.014158  -0.377867  -0.392454   0.361714   6.259200   0.318292
    24  H   -0.002922   0.037083  -0.073088  -0.063465   0.318292   0.670154
    25  O   -0.012757   0.064906   0.005245   0.006981  -0.054602  -0.002726
    26  C   -0.051909  -0.434615  -4.106067   0.072649   0.366896  -0.077015
    27  H   -0.039524   0.413077  -0.086649   0.002415  -0.003311   0.004799
    28  N    0.008284   0.179702   0.511662  -0.039267   0.000430   0.026842
    29  C   -0.029503   0.432760   0.860622  -0.095890  -0.367572   0.106823
    30  O    0.001143  -0.000605   0.055052   0.003799  -0.020650   0.001095
    31  H   -0.002057  -0.011613   0.016159  -0.003099   0.002848   0.002260
    32  H    0.007169   0.016082  -0.044860  -0.024715   0.402382  -0.022719
    33  Cl   0.000426   0.006565   0.033774  -0.003387  -0.039409   0.026742
    34  H    0.000006   0.000011  -0.000167  -0.000022  -0.000131   0.000335
    35  H    0.000018  -0.000227  -0.000002   0.000010  -0.000281   0.000354
    36  O    0.000003   0.000011   0.000312  -0.000015  -0.000030   0.000025
    37  H   -0.000001  -0.000041   0.000148   0.000036  -0.000068  -0.000086
    38  H   -0.004037  -0.101825  -0.153939   0.000726   0.041853   0.000168
    39  H   -0.000730  -0.044865   0.034706   0.004647   0.009743  -0.008124
    40  H    0.001249   0.008754   0.051454  -0.001396   0.008577   0.003123
              25         26         27         28         29         30
     1  C   -0.002976   0.028656   0.000110   0.052492   0.089394  -0.015614
     2  C    0.000390  -0.022631   0.000004   0.010715   0.015932   0.004661
     3  C    0.000013  -0.000483  -0.000001  -0.005214  -0.005671  -0.000809
     4  H    0.000000   0.000003   0.000000   0.000014   0.000287  -0.000001
     5  H    0.000000   0.000055   0.000000  -0.000034  -0.000089  -0.000011
     6  H    0.000003   0.000103   0.000000  -0.000378  -0.000343   0.000038
     7  C   -0.000041  -0.008296   0.000005   0.012581   0.007173   0.002008
     8  H    0.000028   0.005632  -0.000010  -0.007357  -0.014596   0.000188
     9  H   -0.000016  -0.000722   0.000001   0.001078   0.003070  -0.000209
    10  H    0.000002  -0.000910   0.000000   0.000193   0.000181   0.000047
    11  C    0.000976   0.063286  -0.000127  -0.107074  -0.187209  -0.033140
    12  O    0.000012  -0.026866  -0.000012  -0.000478  -0.025726  -0.009523
    13  N    0.001142  -0.027099  -0.000023  -0.044055  -0.066892  -0.000600
    14  H    0.000294  -0.000934   0.000017   0.009416   0.005137   0.001739
    15  H    0.000035   0.048017   0.000034  -0.005641   0.010378  -0.000312
    16  Cu  -0.049362   0.314123  -0.004742  -0.338769  -0.847379   0.290947
    17  H    0.002321  -0.049859  -0.015172  -0.046056  -0.078857  -0.000059
    18  H   -0.001931  -0.050479  -0.016287  -0.006409   0.023733   0.000889
    19  H   -0.012757  -0.051909  -0.039524   0.008284  -0.029503   0.001143
    20  C    0.064906  -0.434615   0.413077   0.179702   0.432760  -0.000605
    21  C    0.005245  -4.106067  -0.086649   0.511662   0.860622   0.055052
    22  H    0.006981   0.072649   0.002415  -0.039267  -0.095890   0.003799
    23  C   -0.054602   0.366896  -0.003311   0.000430  -0.367572  -0.020650
    24  H   -0.002726  -0.077015   0.004799   0.026842   0.106823   0.001095
    25  O    7.740187  -0.087214   0.003006   0.007062   0.411738  -0.110123
    26  C   -0.087214  16.990070   0.039923  -1.870296  -4.421510  -0.014304
    27  H    0.003006   0.039923   0.536638  -0.002602   0.002430   0.000168
    28  N    0.007062  -1.870296  -0.002602   7.122182   0.700932  -0.063664
    29  C    0.411738  -4.421510   0.002430   0.700932   8.579855   0.303729
    30  O   -0.110123  -0.014304   0.000168  -0.063664   0.303729   7.883071
    31  H    0.247355  -0.094804  -0.000454   0.000845   0.077011  -0.008848
    32  H    0.000250  -0.066816  -0.003141   0.024060   0.029175  -0.000132
    33  Cl   0.003644  -0.065573   0.000282   0.106742   0.205533  -0.028109
    34  H   -0.000007  -0.001274   0.000001   0.001223   0.001605   0.000058
    35  H   -0.000369   0.000569   0.000017   0.004090   0.003888  -0.000400
    36  O   -0.000016  -0.002728   0.000000   0.001068   0.000823   0.000017
    37  H   -0.000086  -0.000660  -0.000001  -0.000106  -0.000313  -0.000199
    38  H   -0.008900   0.774168   0.003128  -0.127570  -0.183573  -0.019043
    39  H   -0.002952   0.016654   0.001320   0.339588  -0.027552  -0.006338
    40  H   -0.000514  -0.148046  -0.000601   0.394991  -0.026665   0.001545
              31         32         33         34         35         36
     1  C   -0.000907  -0.000719  -0.043918  -0.064132   0.824784  -0.071493
     2  C    0.000174   0.000160   0.030558   0.558163  -0.183207   0.005041
     3  C   -0.000039   0.000007   0.005060  -0.060110  -0.099895   0.064141
     4  H    0.000002   0.000000  -0.000301  -0.008765  -0.000658  -0.001345
     5  H   -0.000001   0.000000   0.000268  -0.016378   0.002965   0.003225
     6  H   -0.000003   0.000000   0.000128   0.012125  -0.002620  -0.014546
     7  C   -0.000056   0.000003  -0.026958  -0.068509   0.057226  -0.055172
     8  H   -0.000108   0.000010   0.024767  -0.022947   0.002408  -0.003965
     9  H    0.000040  -0.000011  -0.003157   0.014825  -0.000360   0.007520
    10  H    0.000002   0.000005   0.001957  -0.001496  -0.006048   0.000418
    11  C   -0.000211   0.000069   0.155369  -0.072913  -0.221096   0.399829
    12  O   -0.000205   0.000066  -0.030587   0.000410  -0.019694  -0.108588
    13  N    0.000071   0.000238   0.074216  -0.040089  -0.134096   0.007975
    14  H    0.000027   0.000117   0.001418   0.000202  -0.009241  -0.000505
    15  H    0.000266  -0.000354   0.045149   0.000837   0.013411  -0.002422
    16  Cu   0.005301  -0.006129  -0.861047   0.024031   0.012636  -0.051679
    17  H   -0.001335  -0.001552   0.000089  -0.000022   0.000053  -0.000009
    18  H    0.001083  -0.000758  -0.000551  -0.000002  -0.000053   0.000001
    19  H   -0.002057   0.007169   0.000426   0.000006   0.000018   0.000003
    20  C   -0.011613   0.016082   0.006565   0.000011  -0.000227   0.000011
    21  C    0.016159  -0.044860   0.033774  -0.000167  -0.000002   0.000312
    22  H   -0.003099  -0.024715  -0.003387  -0.000022   0.000010  -0.000015
    23  C    0.002848   0.402382  -0.039409  -0.000131  -0.000281  -0.000030
    24  H    0.002260  -0.022719   0.026742   0.000335   0.000354   0.000025
    25  O    0.247355   0.000250   0.003644  -0.000007  -0.000369  -0.000016
    26  C   -0.094804  -0.066816  -0.065573  -0.001274   0.000569  -0.002728
    27  H   -0.000454  -0.003141   0.000282   0.000001   0.000017   0.000000
    28  N    0.000845   0.024060   0.106742   0.001223   0.004090   0.001068
    29  C    0.077011   0.029175   0.205533   0.001605   0.003888   0.000823
    30  O   -0.008848  -0.000132  -0.028109   0.000058  -0.000400   0.000017
    31  H    0.393029   0.000505   0.000473   0.000001   0.000011  -0.000088
    32  H    0.000505   0.503974   0.001629  -0.000003  -0.000042   0.000002
    33  Cl   0.000473   0.001629  18.086517  -0.001733  -0.001894   0.004462
    34  H    0.000001  -0.000003  -0.001733   0.526990  -0.009374   0.001811
    35  H    0.000011  -0.000042  -0.001894  -0.009374   0.444925  -0.010097
    36  O   -0.000088   0.000002   0.004462   0.001811  -0.010097   7.736079
    37  H    0.000069   0.000001   0.000208  -0.001171   0.004653   0.247487
    38  H    0.004645  -0.006551   0.000461   0.000008   0.001230  -0.000374
    39  H    0.000735  -0.004544   0.040203   0.000273   0.003348   0.000044
    40  H   -0.000956   0.000909  -0.009171  -0.000144  -0.001378   0.000309
              37         38         39         40
     1  C   -0.099075   0.003006   0.042558  -0.014146
     2  C    0.018576  -0.001079  -0.012820   0.003697
     3  C   -0.010604  -0.000352  -0.000045   0.001483
     4  H    0.001081  -0.000030  -0.000151   0.000027
     5  H   -0.000401   0.000016   0.000036   0.000012
     6  H   -0.001876   0.000000   0.000038  -0.000001
     7  C   -0.000222  -0.000215  -0.002016  -0.000455
     8  H    0.002364   0.000361   0.002325   0.000508
     9  H   -0.002314   0.000054   0.000294  -0.000224
    10  H    0.000451  -0.000059  -0.000336   0.000159
    11  C    0.083622   0.003163   0.001427   0.008933
    12  O   -0.008812  -0.000810   0.000098   0.001963
    13  N    0.000177   0.000882  -0.010722   0.013785
    14  H   -0.001069  -0.000657  -0.001875  -0.003272
    15  H    0.000606   0.004152   0.001756  -0.008146
    16  Cu   0.003872   0.009705  -0.022729   0.039413
    17  H    0.000007  -0.006825   0.000773  -0.000948
    18  H    0.000001  -0.000723   0.000377  -0.001319
    19  H   -0.000001  -0.004037  -0.000730   0.001249
    20  C   -0.000041  -0.101825  -0.044865   0.008754
    21  C    0.000148  -0.153939   0.034706   0.051454
    22  H    0.000036   0.000726   0.004647  -0.001396
    23  C   -0.000068   0.041853   0.009743   0.008577
    24  H   -0.000086   0.000168  -0.008124   0.003123
    25  O   -0.000086  -0.008900  -0.002952  -0.000514
    26  C   -0.000660   0.774168   0.016654  -0.148046
    27  H   -0.000001   0.003128   0.001320  -0.000601
    28  N   -0.000106  -0.127570   0.339588   0.394991
    29  C   -0.000313  -0.183573  -0.027552  -0.026665
    30  O   -0.000199  -0.019043  -0.006338   0.001545
    31  H    0.000069   0.004645   0.000735  -0.000956
    32  H    0.000001  -0.006551  -0.004544   0.000909
    33  Cl   0.000208   0.000461   0.040203  -0.009171
    34  H   -0.001171   0.000008   0.000273  -0.000144
    35  H    0.004653   0.001230   0.003348  -0.001378
    36  O    0.247487  -0.000374   0.000044   0.000309
    37  H    0.393168   0.000044   0.000193   0.000017
    38  H    0.000044   0.446394   0.016907  -0.014875
    39  H    0.000193   0.016907   0.402582  -0.034464
    40  H    0.000017  -0.014875  -0.034464   0.371450
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.104463  -0.000979   0.018770  -0.000976  -0.000118   0.000503
     2  C   -0.000979   0.013600  -0.010238  -0.000610   0.000437   0.001085
     3  C    0.018770  -0.010238  -0.000544   0.000895  -0.000290  -0.001033
     4  H   -0.000976  -0.000610   0.000895  -0.000073  -0.000047   0.000041
     5  H   -0.000118   0.000437  -0.000290  -0.000047   0.000153   0.000055
     6  H    0.000503   0.001085  -0.001033   0.000041   0.000055  -0.000156
     7  C   -0.010051  -0.001186   0.005131  -0.000381  -0.000349   0.000049
     8  H    0.000540  -0.000649   0.000180   0.000009  -0.000052  -0.000008
     9  H   -0.002940   0.000934   0.000582  -0.000031   0.000004   0.000073
    10  H    0.001222  -0.000611  -0.000195  -0.000006  -0.000043  -0.000026
    11  C    0.117906  -0.006275  -0.012288   0.001406   0.000370  -0.000782
    12  O    0.005811  -0.005377   0.000721  -0.000031  -0.000019  -0.000051
    13  N    0.012972  -0.000321  -0.004887   0.000302  -0.000006  -0.000177
    14  H   -0.001981  -0.000194   0.000207  -0.000051  -0.000002   0.000028
    15  H   -0.003665   0.000597   0.000459  -0.000061  -0.000004   0.000022
    16  Cu  -0.037644   0.012134   0.002713  -0.000307   0.000036   0.000449
    17  H    0.000080  -0.000010   0.000000   0.000000   0.000000   0.000000
    18  H    0.000031   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000026   0.000001   0.000000   0.000000   0.000000   0.000000
    20  C   -0.000365   0.000027   0.000001   0.000000   0.000000   0.000000
    21  C    0.000400  -0.000099   0.000021   0.000000   0.000000   0.000001
    22  H    0.000052  -0.000004  -0.000001   0.000000   0.000000   0.000000
    23  C    0.000377   0.000001  -0.000006   0.000001   0.000000   0.000000
    24  H   -0.000039   0.000002   0.000001   0.000000   0.000000   0.000000
    25  O   -0.000015   0.000010  -0.000001   0.000000   0.000000   0.000000
    26  C    0.006158   0.000468  -0.000330   0.000034   0.000002  -0.000029
    27  H    0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    28  N   -0.002825  -0.000984   0.000402  -0.000039  -0.000003   0.000024
    29  C   -0.011927   0.000038   0.000275  -0.000041  -0.000001   0.000034
    30  O   -0.002583   0.000710  -0.000068   0.000003   0.000000   0.000008
    31  H   -0.000113   0.000002   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000012   0.000003   0.000000   0.000000   0.000000   0.000000
    33  Cl   0.002772  -0.001068  -0.000210   0.000007   0.000007  -0.000023
    34  H   -0.004337   0.003748  -0.000449  -0.000019   0.000051   0.000003
    35  H   -0.001318   0.001088   0.000379  -0.000066   0.000026   0.000074
    36  O    0.000644  -0.002451   0.000269  -0.000030  -0.000027  -0.000042
    37  H    0.003480  -0.000427  -0.000005   0.000032   0.000007  -0.000016
    38  H    0.000084  -0.000008  -0.000007   0.000000   0.000000  -0.000001
    39  H    0.001308  -0.000168  -0.000005   0.000004   0.000000  -0.000002
    40  H    0.000436  -0.000010   0.000000   0.000004   0.000000  -0.000002
               7          8          9         10         11         12
     1  C   -0.010051   0.000540  -0.002940   0.001222   0.117906   0.005811
     2  C   -0.001186  -0.000649   0.000934  -0.000611  -0.006275  -0.005377
     3  C    0.005131   0.000180   0.000582  -0.000195  -0.012288   0.000721
     4  H   -0.000381   0.000009  -0.000031  -0.000006   0.001406  -0.000031
     5  H   -0.000349  -0.000052   0.000004  -0.000043   0.000370  -0.000019
     6  H    0.000049  -0.000008   0.000073  -0.000026  -0.000782  -0.000051
     7  C   -0.006229   0.000326  -0.000560  -0.000241   0.016512  -0.000331
     8  H    0.000326  -0.000161  -0.000024   0.000092  -0.000559   0.000147
     9  H   -0.000560  -0.000024  -0.000226   0.000079   0.002281   0.000059
    10  H   -0.000241   0.000092   0.000079  -0.000289   0.000190  -0.000057
    11  C    0.016512  -0.000559   0.002281   0.000190  -0.138026   0.008643
    12  O   -0.000331   0.000147   0.000059  -0.000057   0.008643   0.078742
    13  N    0.004980   0.000255   0.000637  -0.000281  -0.036465  -0.019156
    14  H   -0.000563   0.000032  -0.000005  -0.000033   0.003343  -0.000441
    15  H   -0.001502  -0.000164  -0.000060  -0.000073   0.006549  -0.000725
    16  Cu  -0.004072  -0.000596  -0.000807   0.000301   0.029911  -0.026316
    17  H    0.000000   0.000000   0.000000   0.000000  -0.000019   0.000017
    18  H    0.000001   0.000000   0.000000   0.000000  -0.000041   0.000002
    19  H    0.000000   0.000000   0.000000   0.000000   0.000031   0.000008
    20  C   -0.000006   0.000000  -0.000001   0.000000   0.000296  -0.000072
    21  C   -0.000005   0.000003  -0.000005   0.000002   0.000163   0.000645
    22  H    0.000000   0.000001   0.000001   0.000000  -0.000060  -0.000021
    23  C    0.000045   0.000002   0.000001   0.000002  -0.000849   0.000001
    24  H    0.000000  -0.000016   0.000000   0.000001   0.000068   0.000001
    25  O    0.000002  -0.000001   0.000000   0.000000  -0.000122  -0.000167
    26  C    0.000427  -0.000054   0.000057  -0.000004  -0.012799  -0.002515
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  N   -0.000927   0.000174  -0.000044  -0.000023   0.011516   0.003861
    29  C   -0.000883   0.000036  -0.000058  -0.000018   0.019189  -0.000944
    30  O    0.000000  -0.000032  -0.000014   0.000003  -0.000971  -0.008979
    31  H   -0.000010   0.000001   0.000000   0.000000   0.000240  -0.000109
    32  H    0.000001   0.000000   0.000000   0.000000  -0.000009   0.000003
    33  Cl  -0.000222   0.000486   0.000130  -0.000102  -0.000105  -0.001010
    34  H   -0.000651  -0.000118  -0.000097   0.000108   0.001298  -0.000083
    35  H   -0.000068  -0.000041  -0.000082   0.000078   0.000245   0.000204
    36  O   -0.000197   0.000089  -0.000022  -0.000052   0.002393   0.000117
    37  H    0.000397  -0.000008   0.000042   0.000017  -0.004016   0.000646
    38  H   -0.000015  -0.000004   0.000002  -0.000001   0.000035  -0.000090
    39  H    0.000138  -0.000020   0.000003   0.000006  -0.001429   0.000305
    40  H    0.000093   0.000013   0.000000   0.000005  -0.000821   0.000232
              13         14         15         16         17         18
     1  C    0.012972  -0.001981  -0.003665  -0.037644   0.000080   0.000031
     2  C   -0.000321  -0.000194   0.000597   0.012134  -0.000010   0.000000
     3  C   -0.004887   0.000207   0.000459   0.002713   0.000000   0.000000
     4  H    0.000302  -0.000051  -0.000061  -0.000307   0.000000   0.000000
     5  H   -0.000006  -0.000002  -0.000004   0.000036   0.000000   0.000000
     6  H   -0.000177   0.000028   0.000022   0.000449   0.000000   0.000000
     7  C    0.004980  -0.000563  -0.001502  -0.004072   0.000000   0.000001
     8  H    0.000255   0.000032  -0.000164  -0.000596   0.000000   0.000000
     9  H    0.000637  -0.000005  -0.000060  -0.000807   0.000000   0.000000
    10  H   -0.000281  -0.000033  -0.000073   0.000301   0.000000   0.000000
    11  C   -0.036465   0.003343   0.006549   0.029911  -0.000019  -0.000041
    12  O   -0.019156  -0.000441  -0.000725  -0.026316   0.000017   0.000002
    13  N    0.112030   0.000789   0.002754   0.002710  -0.000053  -0.000031
    14  H    0.000789  -0.002560  -0.000097   0.000586   0.000000   0.000005
    15  H    0.002754  -0.000097  -0.003495  -0.003658  -0.000014   0.000004
    16  Cu   0.002710   0.000586  -0.003658   0.833680  -0.000705  -0.000326
    17  H   -0.000053   0.000000  -0.000014  -0.000705  -0.000060  -0.000059
    18  H   -0.000031   0.000005   0.000004  -0.000326  -0.000059  -0.000057
    19  H    0.000017  -0.000001  -0.000002   0.000433   0.000026   0.000032
    20  C    0.000387   0.000000  -0.000008   0.002747  -0.000449   0.000889
    21  C   -0.001141  -0.000112  -0.000104   0.012609   0.003560  -0.000611
    22  H   -0.000025   0.000002   0.000001  -0.000874  -0.000105  -0.000029
    23  C   -0.000670   0.000107   0.000116  -0.005137  -0.001071  -0.000300
    24  H    0.000159   0.000003  -0.000019  -0.000261  -0.000107   0.000017
    25  O    0.000017   0.000020   0.000014  -0.001639  -0.000051  -0.000017
    26  C   -0.000669   0.000940   0.001147  -0.044684  -0.004428  -0.000844
    27  H   -0.000004   0.000000   0.000000   0.000027   0.000046  -0.000051
    28  N   -0.007152  -0.001574  -0.001667   0.010942   0.001149   0.000323
    29  C    0.008552  -0.001171  -0.001292   0.036027   0.002263   0.001183
    30  O    0.004121   0.000264   0.000288  -0.026215  -0.000137  -0.000019
    31  H    0.000087  -0.000007  -0.000009  -0.000128   0.000011   0.000028
    32  H   -0.000012   0.000003   0.000005   0.000315   0.000056   0.000006
    33  Cl  -0.003015  -0.000150   0.000623   0.017435   0.000087   0.000009
    34  H    0.001110   0.000053  -0.000061  -0.000490  -0.000003   0.000000
    35  H    0.000445   0.000023   0.000019  -0.001580   0.000002   0.000000
    36  O   -0.001234  -0.000101  -0.000128  -0.001506   0.000000   0.000000
    37  H   -0.000456   0.000022   0.000067  -0.000166   0.000001   0.000000
    38  H    0.000041  -0.000004  -0.000012  -0.001880  -0.000032  -0.000084
    39  H   -0.001665   0.000167   0.000252  -0.004128  -0.000055  -0.000055
    40  H   -0.000976   0.000162   0.000142   0.000097  -0.000067  -0.000033
              19         20         21         22         23         24
     1  C   -0.000026  -0.000365   0.000400   0.000052   0.000377  -0.000039
     2  C    0.000001   0.000027  -0.000099  -0.000004   0.000001   0.000002
     3  C    0.000000   0.000001   0.000021  -0.000001  -0.000006   0.000001
     4  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     7  C    0.000000  -0.000006  -0.000005   0.000000   0.000045   0.000000
     8  H    0.000000   0.000000   0.000003   0.000001   0.000002  -0.000016
     9  H    0.000000  -0.000001  -0.000005   0.000001   0.000001   0.000000
    10  H    0.000000   0.000000   0.000002   0.000000   0.000002   0.000001
    11  C    0.000031   0.000296   0.000163  -0.000060  -0.000849   0.000068
    12  O    0.000008  -0.000072   0.000645  -0.000021   0.000001   0.000001
    13  N    0.000017   0.000387  -0.001141  -0.000025  -0.000670   0.000159
    14  H   -0.000001   0.000000  -0.000112   0.000002   0.000107   0.000003
    15  H   -0.000002  -0.000008  -0.000104   0.000001   0.000116  -0.000019
    16  Cu   0.000433   0.002747   0.012609  -0.000874  -0.005137  -0.000261
    17  H    0.000026  -0.000449   0.003560  -0.000105  -0.001071  -0.000107
    18  H    0.000032   0.000889  -0.000611  -0.000029  -0.000300   0.000017
    19  H   -0.000152  -0.001042   0.001164   0.000062  -0.000034  -0.000018
    20  C   -0.001042   0.000410  -0.009404   0.000616   0.004817  -0.000016
    21  C    0.001164  -0.009404   0.011992   0.000630  -0.000509  -0.000298
    22  H    0.000062   0.000616   0.000630  -0.000207  -0.000546  -0.000008
    23  C   -0.000034   0.004817  -0.000509  -0.000546  -0.005671   0.000376
    24  H   -0.000018  -0.000016  -0.000298  -0.000008   0.000376  -0.000092
    25  O   -0.000058   0.000366  -0.002528   0.000002  -0.000116   0.000069
    26  C    0.000211   0.016319   0.000381  -0.002475  -0.010380   0.000270
    27  H    0.000065  -0.000322   0.000484  -0.000008  -0.000358  -0.000035
    28  N   -0.000179  -0.004504  -0.002486   0.000583   0.006281   0.000271
    29  C   -0.000427  -0.011444  -0.005625   0.002084   0.015204  -0.000812
    30  O   -0.000052   0.000725  -0.004636   0.000088  -0.000255   0.000070
    31  H   -0.000006  -0.000003  -0.000402   0.000045   0.000363  -0.000014
    32  H   -0.000038  -0.000185  -0.000588   0.000078  -0.000071   0.000088
    33  Cl  -0.000030  -0.000194  -0.001735   0.000155   0.000088   0.000362
    34  H    0.000000   0.000001  -0.000002   0.000000  -0.000003  -0.000001
    35  H   -0.000001  -0.000009   0.000009   0.000002  -0.000017  -0.000003
    36  O    0.000000  -0.000001   0.000008   0.000000   0.000002  -0.000001
    37  H    0.000000   0.000000   0.000003   0.000000  -0.000009   0.000001
    38  H    0.000075   0.000363   0.000661  -0.000071  -0.000206  -0.000057
    39  H    0.000028   0.000410   0.000643  -0.000056  -0.001410  -0.000116
    40  H    0.000009   0.000193   0.000066  -0.000007  -0.000419   0.000053
              25         26         27         28         29         30
     1  C   -0.000015   0.006158   0.000003  -0.002825  -0.011927  -0.002583
     2  C    0.000010   0.000468  -0.000001  -0.000984   0.000038   0.000710
     3  C   -0.000001  -0.000330   0.000000   0.000402   0.000275  -0.000068
     4  H    0.000000   0.000034   0.000000  -0.000039  -0.000041   0.000003
     5  H    0.000000   0.000002   0.000000  -0.000003  -0.000001   0.000000
     6  H    0.000000  -0.000029   0.000000   0.000024   0.000034   0.000008
     7  C    0.000002   0.000427   0.000000  -0.000927  -0.000883   0.000000
     8  H   -0.000001  -0.000054   0.000000   0.000174   0.000036  -0.000032
     9  H    0.000000   0.000057   0.000000  -0.000044  -0.000058  -0.000014
    10  H    0.000000  -0.000004   0.000000  -0.000023  -0.000018   0.000003
    11  C   -0.000122  -0.012799  -0.000001   0.011516   0.019189  -0.000971
    12  O   -0.000167  -0.002515   0.000000   0.003861  -0.000944  -0.008979
    13  N    0.000017  -0.000669  -0.000004  -0.007152   0.008552   0.004121
    14  H    0.000020   0.000940   0.000000  -0.001574  -0.001171   0.000264
    15  H    0.000014   0.001147   0.000000  -0.001667  -0.001292   0.000288
    16  Cu  -0.001639  -0.044684   0.000027   0.010942   0.036027  -0.026215
    17  H   -0.000051  -0.004428   0.000046   0.001149   0.002263  -0.000137
    18  H   -0.000017  -0.000844  -0.000051   0.000323   0.001183  -0.000019
    19  H   -0.000058   0.000211   0.000065  -0.000179  -0.000427  -0.000052
    20  C    0.000366   0.016319  -0.000322  -0.004504  -0.011444   0.000725
    21  C   -0.002528   0.000381   0.000484  -0.002486  -0.005625  -0.004636
    22  H    0.000002  -0.002475  -0.000008   0.000583   0.002084   0.000088
    23  C   -0.000116  -0.010380  -0.000358   0.006281   0.015204  -0.000255
    24  H    0.000069   0.000270  -0.000035   0.000271  -0.000812   0.000070
    25  O    0.002387   0.000923  -0.000027  -0.001066   0.001777   0.000165
    26  C    0.000923  -0.096047  -0.000174   0.017944   0.108519   0.004818
    27  H   -0.000027  -0.000174   0.000189   0.000001   0.000399  -0.000018
    28  N   -0.001066   0.017944   0.000001   0.107542  -0.040002  -0.017105
    29  C    0.001777   0.108519   0.000399  -0.040002  -0.126093   0.007809
    30  O    0.000165   0.004818  -0.000018  -0.017105   0.007809   0.073671
    31  H    0.000727   0.003369   0.000006  -0.000507  -0.003820   0.000608
    32  H   -0.000042   0.001112  -0.000037  -0.000254   0.000023  -0.000043
    33  Cl  -0.000006   0.005909   0.000006  -0.006420  -0.001873   0.000629
    34  H    0.000000   0.000001   0.000000   0.000037   0.000051   0.000014
    35  H   -0.000006  -0.000049   0.000000   0.000104   0.000142  -0.000100
    36  O   -0.000001   0.000002   0.000000  -0.000008  -0.000123  -0.000147
    37  H   -0.000005  -0.000112   0.000000   0.000096   0.000220  -0.000108
    38  H    0.000028  -0.001025   0.000014   0.000569   0.000850   0.000076
    39  H   -0.000130  -0.004162  -0.000006   0.003643   0.006424  -0.000867
    40  H   -0.000071  -0.001730   0.000003   0.000734   0.002535  -0.000224
              31         32         33         34         35         36
     1  C   -0.000113  -0.000012   0.002772  -0.004337  -0.001318   0.000644
     2  C    0.000002   0.000003  -0.001068   0.003748   0.001088  -0.002451
     3  C    0.000000   0.000000  -0.000210  -0.000449   0.000379   0.000269
     4  H    0.000000   0.000000   0.000007  -0.000019  -0.000066  -0.000030
     5  H    0.000000   0.000000   0.000007   0.000051   0.000026  -0.000027
     6  H    0.000000   0.000000  -0.000023   0.000003   0.000074  -0.000042
     7  C   -0.000010   0.000001  -0.000222  -0.000651  -0.000068  -0.000197
     8  H    0.000001   0.000000   0.000486  -0.000118  -0.000041   0.000089
     9  H    0.000000   0.000000   0.000130  -0.000097  -0.000082  -0.000022
    10  H    0.000000   0.000000  -0.000102   0.000108   0.000078  -0.000052
    11  C    0.000240  -0.000009  -0.000105   0.001298   0.000245   0.002393
    12  O   -0.000109   0.000003  -0.001010  -0.000083   0.000204   0.000117
    13  N    0.000087  -0.000012  -0.003015   0.001110   0.000445  -0.001234
    14  H   -0.000007   0.000003  -0.000150   0.000053   0.000023  -0.000101
    15  H   -0.000009   0.000005   0.000623  -0.000061   0.000019  -0.000128
    16  Cu  -0.000128   0.000315   0.017435  -0.000490  -0.001580  -0.001506
    17  H    0.000011   0.000056   0.000087  -0.000003   0.000002   0.000000
    18  H    0.000028   0.000006   0.000009   0.000000   0.000000   0.000000
    19  H   -0.000006  -0.000038  -0.000030   0.000000  -0.000001   0.000000
    20  C   -0.000003  -0.000185  -0.000194   0.000001  -0.000009  -0.000001
    21  C   -0.000402  -0.000588  -0.001735  -0.000002   0.000009   0.000008
    22  H    0.000045   0.000078   0.000155   0.000000   0.000002   0.000000
    23  C    0.000363  -0.000071   0.000088  -0.000003  -0.000017   0.000002
    24  H   -0.000014   0.000088   0.000362  -0.000001  -0.000003  -0.000001
    25  O    0.000727  -0.000042  -0.000006   0.000000  -0.000006  -0.000001
    26  C    0.003369   0.001112   0.005909   0.000001  -0.000049   0.000002
    27  H    0.000006  -0.000037   0.000006   0.000000   0.000000   0.000000
    28  N   -0.000507  -0.000254  -0.006420   0.000037   0.000104  -0.000008
    29  C   -0.003820   0.000023  -0.001873   0.000051   0.000142  -0.000123
    30  O    0.000608  -0.000043   0.000629   0.000014  -0.000100  -0.000147
    31  H   -0.000547   0.000013   0.000023   0.000001   0.000005  -0.000006
    32  H    0.000013  -0.000249  -0.000099   0.000000  -0.000001   0.000000
    33  Cl   0.000023  -0.000099  -0.013058   0.000084   0.000148  -0.000066
    34  H    0.000001   0.000000   0.000084  -0.000217  -0.000076  -0.000020
    35  H    0.000005  -0.000001   0.000148  -0.000076  -0.000201   0.000086
    36  O   -0.000006   0.000000  -0.000066  -0.000020   0.000086   0.002312
    37  H    0.000004   0.000000   0.000027   0.000000  -0.000023   0.000783
    38  H   -0.000006   0.000058   0.000220   0.000000   0.000015  -0.000005
    39  H    0.000063  -0.000061   0.000894  -0.000019  -0.000011   0.000015
    40  H    0.000020  -0.000014  -0.000233  -0.000011  -0.000026   0.000016
              37         38         39         40
     1  C    0.003480   0.000084   0.001308   0.000436
     2  C   -0.000427  -0.000008  -0.000168  -0.000010
     3  C   -0.000005  -0.000007  -0.000005   0.000000
     4  H    0.000032   0.000000   0.000004   0.000004
     5  H    0.000007   0.000000   0.000000   0.000000
     6  H   -0.000016  -0.000001  -0.000002  -0.000002
     7  C    0.000397  -0.000015   0.000138   0.000093
     8  H   -0.000008  -0.000004  -0.000020   0.000013
     9  H    0.000042   0.000002   0.000003   0.000000
    10  H    0.000017  -0.000001   0.000006   0.000005
    11  C   -0.004016   0.000035  -0.001429  -0.000821
    12  O    0.000646  -0.000090   0.000305   0.000232
    13  N   -0.000456   0.000041  -0.001665  -0.000976
    14  H    0.000022  -0.000004   0.000167   0.000162
    15  H    0.000067  -0.000012   0.000252   0.000142
    16  Cu  -0.000166  -0.001880  -0.004128   0.000097
    17  H    0.000001  -0.000032  -0.000055  -0.000067
    18  H    0.000000  -0.000084  -0.000055  -0.000033
    19  H    0.000000   0.000075   0.000028   0.000009
    20  C    0.000000   0.000363   0.000410   0.000193
    21  C    0.000003   0.000661   0.000643   0.000066
    22  H    0.000000  -0.000071  -0.000056  -0.000007
    23  C   -0.000009  -0.000206  -0.001410  -0.000419
    24  H    0.000001  -0.000057  -0.000116   0.000053
    25  O   -0.000005   0.000028  -0.000130  -0.000071
    26  C   -0.000112  -0.001025  -0.004162  -0.001730
    27  H    0.000000   0.000014  -0.000006   0.000003
    28  N    0.000096   0.000569   0.003643   0.000734
    29  C    0.000220   0.000850   0.006424   0.002535
    30  O   -0.000108   0.000076  -0.000867  -0.000224
    31  H    0.000004  -0.000006   0.000063   0.000020
    32  H    0.000000   0.000058  -0.000061  -0.000014
    33  Cl   0.000027   0.000220   0.000894  -0.000233
    34  H    0.000000   0.000000  -0.000019  -0.000011
    35  H   -0.000023   0.000015  -0.000011  -0.000026
    36  O    0.000783  -0.000005   0.000015   0.000016
    37  H   -0.000569   0.000004  -0.000009  -0.000004
    38  H    0.000004  -0.000155  -0.000018  -0.000065
    39  H   -0.000009  -0.000018  -0.003580  -0.000040
    40  H   -0.000004  -0.000065  -0.000040  -0.002455
 Mulliken charges and spin densities:
               1          2
     1  C   -1.054300  -0.012829
     2  C    0.473372   0.003215
     3  C   -0.750325   0.000451
     4  H    0.152884  -0.000032
     5  H    0.164848   0.000183
     6  H    0.176232   0.000102
     7  C   -0.563983  -0.000345
     8  H    0.083680  -0.000122
     9  H    0.175424  -0.000089
    10  H    0.196626   0.000050
    11  C    0.482391   0.006950
    12  O   -0.198716   0.033671
    13  N    0.146321   0.073966
    14  H    0.352102  -0.002288
    15  H    0.258420  -0.003760
    16  Cu   0.059069   0.800033
    17  H    0.226317  -0.000127
    18  H    0.152549  -0.000028
    19  H    0.175477   0.000095
    20  C   -0.748664   0.000542
    21  C    0.484220   0.003156
    22  H    0.176951  -0.000096
    23  C   -0.582392  -0.000251
    24  H    0.083174  -0.000099
    25  O   -0.161001   0.000438
    26  C   -1.089694  -0.013501
    27  H    0.165282   0.000201
    28  N    0.148777   0.078427
    29  C    0.507131   0.007079
    30  O   -0.217500   0.031497
    31  H    0.371870  -0.000072
    32  H    0.196233   0.000049
    33  Cl  -0.740843   0.000484
    34  H    0.226475  -0.000097
    35  H    0.324434  -0.000582
    36  O   -0.157530   0.000569
    37  H    0.370323  -0.000083
    38  H    0.320367  -0.000651
    39  H    0.259638  -0.003711
    40  H    0.354362  -0.002395
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.729865  -0.013410
     2  C    0.699847   0.003118
     3  C   -0.256361   0.000704
     7  C   -0.108254  -0.000506
    11  C    0.482391   0.006950
    12  O   -0.198716   0.033671
    13  N    0.756843   0.067918
    16  Cu   0.059069   0.800033
    20  C   -0.255356   0.000810
    21  C    0.710537   0.003029
    23  C   -0.126034  -0.000397
    25  O    0.210869   0.000366
    26  C   -0.769327  -0.014152
    28  N    0.762777   0.072321
    29  C    0.507131   0.007079
    30  O   -0.217500   0.031497
    33  Cl  -0.740843   0.000484
    36  O    0.212794   0.000486
 APT charges:
               1
     1  C    0.219780
     2  C    0.196270
     3  C    0.050223
     4  H   -0.023216
     5  H   -0.018719
     6  H    0.010982
     7  C    0.015912
     8  H   -0.009776
     9  H   -0.008528
    10  H   -0.004573
    11  C    1.610001
    12  O   -1.215552
    13  N   -0.732996
    14  H    0.238646
    15  H    0.264972
    16  Cu   1.944581
    17  H   -0.053792
    18  H   -0.023223
    19  H    0.011482
    20  C    0.049538
    21  C    0.193374
    22  H   -0.007886
    23  C    0.017015
    24  H   -0.014620
    25  O   -0.966714
    26  C    0.224475
    27  H   -0.019301
    28  N   -0.725916
    29  C    1.608247
    30  O   -1.220195
    31  H    0.434569
    32  H   -0.004080
    33  Cl  -1.014897
    34  H   -0.053631
    35  H    0.025211
    36  O   -0.966922
    37  H    0.435141
    38  H    0.025469
    39  H    0.270193
    40  H    0.238455
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.244991
     2  C    0.142640
     3  C    0.019269
     7  C   -0.006964
    11  C    1.610001
    12  O   -1.215552
    13  N   -0.229378
    16  Cu   1.944581
    20  C    0.018496
    21  C    0.139582
    23  C   -0.009572
    25  O   -0.532145
    26  C    0.249944
    28  N   -0.217268
    29  C    1.608247
    30  O   -1.220195
    33  Cl  -1.014897
    36  O   -0.531781
 Electronic spatial extent (au):  <R**2>=           7229.0657
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0687    Y=              7.7574    Z=             10.7235  Tot=             13.2354
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -65.5665   YY=           -118.7357   ZZ=           -110.1189
   XY=             -0.4491   XZ=             -0.2504   YZ=            -20.2293
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             32.5739   YY=            -20.5953   ZZ=            -11.9786
   XY=             -0.4491   XZ=             -0.2504   YZ=            -20.2293
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0412  YYY=             83.2277  ZZZ=             33.5142  XYY=              1.2089
  XXY=             19.3830  XXZ=              9.5137  XZZ=             -1.3851  YZZ=             40.9395
  YYZ=              4.5298  XYZ=              0.0120
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -6843.2203 YYYY=          -1132.1507 ZZZZ=           -745.2226 XXXY=             -2.2683
 XXXZ=             -1.4454 YYYX=              2.1509 YYYZ=           -155.7317 ZZZX=              1.4644
 ZZZY=           -103.5637 XXYY=          -1282.0648 XXZZ=          -1231.2280 YYZZ=           -301.1209
 XXYZ=           -130.4295 YYXZ=             -1.9094 ZZXY=             -3.0645
 N-N= 2.156022618098D+03 E-N=-1.118655236098D+04  KE= 2.900695827862D+03
  Exact polarizability: 247.440  -0.105 203.228   0.178  -1.473 200.250
 Approx polarizability: 203.026  -0.074 182.714   0.143  -2.604 183.085
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00218      -2.44750      -0.87333      -0.81640
     2  C(13)              0.00100       1.12003       0.39965       0.37360
     3  C(13)              0.00060       0.67774       0.24184       0.22607
     4  H(1)               0.00001       0.02830       0.01010       0.00944
     5  H(1)               0.00006       0.25372       0.09053       0.08463
     6  H(1)              -0.00001      -0.03002      -0.01071      -0.01001
     7  C(13)             -0.00002      -0.02511      -0.00896      -0.00838
     8  H(1)               0.00000       0.00448       0.00160       0.00149
     9  H(1)               0.00000      -0.01048      -0.00374      -0.00349
    10  H(1)               0.00001       0.05078       0.01812       0.01694
    11  C(13)             -0.00265      -2.98132      -1.06381      -0.99446
    12  O(17)              0.05576     -33.79968     -12.06057     -11.27436
    13  N(14)              0.06818      22.02900       7.86050       7.34808
    14  H(1)              -0.00120      -5.34742      -1.90809      -1.78371
    15  H(1)              -0.00144      -6.43387      -2.29576      -2.14611
    16  Cu(63)            -0.28672    -340.08564    -121.35101    -113.44036
    17  H(1)               0.00017       0.75806       0.27049       0.25286
    18  H(1)               0.00001       0.02393       0.00854       0.00798
    19  H(1)              -0.00001      -0.03159      -0.01127      -0.01054
    20  C(13)              0.00064       0.72458       0.25855       0.24170
    21  C(13)              0.00125       1.40450       0.50116       0.46849
    22  H(1)               0.00000      -0.01534      -0.00547      -0.00512
    23  C(13)             -0.00004      -0.04134      -0.01475      -0.01379
    24  H(1)               0.00000      -0.00401      -0.00143      -0.00134
    25  O(17)             -0.00015       0.08903       0.03177       0.02970
    26  C(13)             -0.00228      -2.56328      -0.91464      -0.85502
    27  H(1)               0.00006       0.27360       0.09763       0.09126
    28  N(14)              0.07119      23.00214       8.20774       7.67269
    29  C(13)             -0.00252      -2.83690      -1.01227      -0.94629
    30  O(17)              0.05250     -31.82554     -11.35614     -10.61586
    31  H(1)               0.00001       0.03433       0.01225       0.01145
    32  H(1)               0.00001       0.05709       0.02037       0.01904
    33  Cl(35)            -0.00312      -1.36663      -0.48765      -0.45586
    34  H(1)               0.00016       0.71687       0.25580       0.23912
    35  H(1)              -0.00001      -0.05405      -0.01929      -0.01803
    36  O(17)             -0.00007       0.03959       0.01413       0.01321
    37  H(1)               0.00001       0.02904       0.01036       0.00969
    38  H(1)              -0.00003      -0.12128      -0.04328      -0.04046
    39  H(1)              -0.00150      -6.71102      -2.39466      -2.23856
    40  H(1)              -0.00125      -5.56740      -1.98659      -1.85708
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009242     -0.005396     -0.003846
     2   Atom        0.005290     -0.003006     -0.002285
     3   Atom        0.002371     -0.001218     -0.001153
     4   Atom        0.001291     -0.000767     -0.000524
     5   Atom        0.001200     -0.000602     -0.000598
     6   Atom        0.001654     -0.000788     -0.000866
     7   Atom        0.002636     -0.001087     -0.001549
     8   Atom        0.002395     -0.000263     -0.002132
     9   Atom        0.002421     -0.001352     -0.001069
    10   Atom        0.001356     -0.000457     -0.000899
    11   Atom        0.011069     -0.006926     -0.004143
    12   Atom        0.026261      0.013081     -0.039342
    13   Atom        0.071498     -0.062666     -0.008831
    14   Atom       -0.003132     -0.012483      0.015615
    15   Atom        0.000850      0.007674     -0.008524
    16   Atom        2.120863     -2.167562      0.046699
    17   Atom        0.002538     -0.001355     -0.001183
    18   Atom        0.001275     -0.000770     -0.000505
    19   Atom        0.001630     -0.000763     -0.000867
    20   Atom        0.002397     -0.001224     -0.001174
    21   Atom        0.005629     -0.003142     -0.002487
    22   Atom        0.002360     -0.001350     -0.001011
    23   Atom        0.002576     -0.001103     -0.001473
    24   Atom        0.002337     -0.000389     -0.001948
    25   Atom        0.014462     -0.007102     -0.007360
    26   Atom        0.009528     -0.005341     -0.004186
    27   Atom        0.001201     -0.000601     -0.000600
    28   Atom        0.079931     -0.058158     -0.021773
    29   Atom        0.010839     -0.006366     -0.004473
    30   Atom        0.024926      0.016670     -0.041596
    31   Atom        0.001382     -0.000199     -0.001183
    32   Atom        0.001354     -0.000484     -0.000870
    33   Atom       -0.004558      0.006360     -0.001802
    34   Atom        0.002507     -0.001382     -0.001125
    35   Atom        0.002988     -0.001692     -0.001296
    36   Atom        0.015405     -0.007817     -0.007588
    37   Atom        0.001401     -0.000319     -0.001082
    38   Atom        0.003062     -0.001771     -0.001291
    39   Atom        0.001286      0.008329     -0.009615
    40   Atom       -0.002895     -0.012068      0.014963
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.004315     -0.002021     -0.002007
     2   Atom        0.001228      0.000204     -0.000172
     3   Atom       -0.000476     -0.000715      0.000085
     4   Atom       -0.000434     -0.000825      0.000182
     5   Atom        0.000148     -0.000326     -0.000040
     6   Atom       -0.000441     -0.000061     -0.000079
     7   Atom        0.001701      0.000583      0.000281
     8   Atom        0.003327      0.001019      0.000743
     9   Atom        0.000907      0.001267      0.000265
    10   Atom        0.001057      0.000210      0.000108
    11   Atom       -0.006579     -0.003407     -0.007301
    12   Atom       -0.108533      0.085304     -0.067374
    13   Atom        0.055042     -0.105990     -0.037711
    14   Atom        0.002830     -0.007820     -0.002772
    15   Atom        0.013335     -0.008084     -0.004358
    16   Atom       -0.214397      0.125975     -2.957822
    17   Atom       -0.001507      0.001735     -0.000870
    18   Atom        0.000441      0.000858      0.000200
    19   Atom        0.000479      0.000090     -0.000078
    20   Atom        0.000576      0.000790      0.000120
    21   Atom       -0.001227     -0.000319     -0.000204
    22   Atom       -0.000791     -0.001244      0.000228
    23   Atom       -0.001583     -0.000624      0.000291
    24   Atom       -0.003096     -0.001105      0.000768
    25   Atom        0.006940      0.002866     -0.002890
    26   Atom        0.004343      0.002019     -0.002034
    27   Atom       -0.000132      0.000339     -0.000036
    28   Atom       -0.067537      0.102138     -0.041357
    29   Atom        0.006504      0.003192     -0.007208
    30   Atom        0.106129     -0.078053     -0.062702
    31   Atom        0.002700     -0.001623     -0.001647
    32   Atom       -0.000997     -0.000235      0.000116
    33   Atom        0.001594      0.001104      0.008532
    34   Atom        0.001488     -0.001746     -0.000837
    35   Atom       -0.003176     -0.003829      0.001601
    36   Atom       -0.007087     -0.002589     -0.003046
    37   Atom       -0.002701      0.001724     -0.001706
    38   Atom        0.003152      0.004082      0.001687
    39   Atom       -0.014577      0.006809     -0.002337
    40   Atom       -0.003639      0.007841     -0.005325
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0081    -1.081    -0.386    -0.361  0.2636  0.8156  0.5151
     1 C(13)  Bbb    -0.0025    -0.336    -0.120    -0.112 -0.0456 -0.5229  0.8512
              Bcc     0.0106     1.418     0.506     0.473  0.9636 -0.2479 -0.1006
 
              Baa    -0.0032    -0.433    -0.154    -0.144 -0.1445  0.9675  0.2077
     2 C(13)  Bbb    -0.0022    -0.301    -0.108    -0.101  0.0076 -0.2088  0.9779
              Bcc     0.0055     0.734     0.262     0.245  0.9895  0.1429  0.0229
 
              Baa    -0.0013    -0.174    -0.062    -0.058  0.2259  0.4194  0.8792
     3 C(13)  Bbb    -0.0013    -0.171    -0.061    -0.057  0.0317  0.8989 -0.4369
              Bcc     0.0026     0.345     0.123     0.115  0.9736 -0.1266 -0.1898
 
              Baa    -0.0009    -0.461    -0.164    -0.154 -0.0390  0.8386 -0.5433
     4 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149  0.3996  0.5114  0.7608
              Bcc     0.0017     0.907     0.324     0.302  0.9159 -0.1874 -0.3551
 
              Baa    -0.0007    -0.352    -0.126    -0.117  0.1428  0.2916  0.9458
     5 H(1)   Bbb    -0.0006    -0.326    -0.116    -0.109 -0.1272  0.9531 -0.2746
              Bcc     0.0013     0.678     0.242     0.226  0.9815  0.0811 -0.1732
 
              Baa    -0.0010    -0.509    -0.182    -0.170  0.1339  0.6927  0.7087
     6 H(1)   Bbb    -0.0008    -0.415    -0.148    -0.138 -0.1094 -0.7004  0.7053
              Bcc     0.0017     0.924     0.330     0.308  0.9849 -0.1719 -0.0180
 
              Baa    -0.0018    -0.237    -0.085    -0.079 -0.2966  0.8881 -0.3512
     7 C(13)  Bbb    -0.0016    -0.217    -0.077    -0.072 -0.2416  0.2860  0.9273
              Bcc     0.0034     0.454     0.162     0.151  0.9239  0.3599  0.1298
 
              Baa    -0.0025    -1.349    -0.481    -0.450 -0.5083  0.8263 -0.2425
     8 H(1)   Bbb    -0.0023    -1.253    -0.447    -0.418 -0.2804  0.1075  0.9539
              Bcc     0.0049     2.602     0.928     0.868  0.8143  0.5528  0.1770
 
              Baa    -0.0016    -0.835    -0.298    -0.278 -0.2854  0.9300  0.2318
     9 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262 -0.2309 -0.3014  0.9251
              Bcc     0.0030     1.620     0.578     0.540  0.9302  0.2105  0.3007
 
              Baa    -0.0009    -0.505    -0.180    -0.168 -0.3627  0.8609 -0.3569
    10 H(1)   Bbb    -0.0009    -0.489    -0.174    -0.163 -0.2219  0.2922  0.9303
              Bcc     0.0019     0.994     0.355     0.331  0.9051  0.4166  0.0850
 
              Baa    -0.0150    -2.012    -0.718    -0.671  0.2690  0.7577  0.5945
    11 C(13)  Bbb     0.0017     0.229     0.082     0.076 -0.1202 -0.5860  0.8013
              Bcc     0.0133     1.782     0.636     0.595  0.9556 -0.2870 -0.0666
 
              Baa    -0.0994     7.191     2.566     2.399 -0.6768 -0.2352  0.6976
    12 O(17)  Bbb    -0.0822     5.947     2.122     1.984  0.3177  0.7615  0.5650
              Bcc     0.1816   -13.138    -4.688    -4.382  0.6641 -0.6040  0.4406
 
              Baa    -0.0824    -3.179    -1.134    -1.060 -0.4844  0.8316 -0.2716
    13 N(14)  Bbb    -0.0819    -3.158    -1.127    -1.053  0.3765  0.4785  0.7933
              Bcc     0.1643     6.336     2.261     2.114  0.7897  0.2820 -0.5449
 
              Baa    -0.0133    -7.089    -2.530    -2.365 -0.2504  0.9678  0.0251
    14 H(1)   Bbb    -0.0056    -2.972    -1.060    -0.991  0.9043  0.2246  0.3632
              Bcc     0.0189    10.061     3.590     3.356 -0.3459 -0.1136  0.9314
 
              Baa    -0.0139    -7.407    -2.643    -2.471  0.6215 -0.2332  0.7479
    15 H(1)   Bbb    -0.0066    -3.529    -1.259    -1.177 -0.4847  0.6356  0.6009
              Bcc     0.0205    10.936     3.902     3.648  0.6155  0.7360 -0.2820
 
              Baa    -4.2204  -597.529  -213.213  -199.314  0.0165  0.8220  0.5693
    16 Cu(63) Bbb     1.8842   266.767    95.189    88.984  0.6874  0.4042 -0.6035
              Bcc     2.3362   330.762   118.024   110.330  0.7261 -0.4012  0.5583
 
              Baa    -0.0021    -1.144    -0.408    -0.382 -0.0288  0.7148  0.6987
    17 H(1)   Bbb    -0.0017    -0.882    -0.315    -0.294  0.4797  0.6231 -0.6177
              Bcc     0.0038     2.026     0.723     0.676  0.8769 -0.3174  0.3608
 
              Baa    -0.0009    -0.469    -0.167    -0.156  0.0729  0.8006 -0.5947
    18 H(1)   Bbb    -0.0008    -0.446    -0.159    -0.149 -0.4089  0.5679  0.7144
              Bcc     0.0017     0.915     0.327     0.305  0.9097  0.1911  0.3687
 
              Baa    -0.0010    -0.510    -0.182    -0.170 -0.1483  0.6633  0.7336
    19 H(1)   Bbb    -0.0008    -0.410    -0.146    -0.137 -0.1192  0.7244 -0.6790
              Bcc     0.0017     0.920     0.328     0.307  0.9817  0.1881  0.0283
 
              Baa    -0.0013    -0.180    -0.064    -0.060 -0.2141  0.0524  0.9754
    20 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059 -0.1356  0.9873 -0.0828
              Bcc     0.0027     0.356     0.127     0.119  0.9674  0.1500  0.2043
 
              Baa    -0.0034    -0.453    -0.162    -0.151  0.1393  0.9532  0.2684
    21 C(13)  Bbb    -0.0024    -0.326    -0.116    -0.109 -0.0031 -0.2706  0.9627
              Bcc     0.0058     0.779     0.278     0.260  0.9902 -0.1350 -0.0348
 
              Baa    -0.0015    -0.810    -0.289    -0.270  0.2642  0.9373  0.2272
    22 H(1)   Bbb    -0.0014    -0.753    -0.269    -0.251  0.2435 -0.2928  0.9247
              Bcc     0.0029     1.562     0.557     0.521  0.9332 -0.1889 -0.3056
 
              Baa    -0.0017    -0.230    -0.082    -0.077  0.2754  0.8898 -0.3639
    23 C(13)  Bbb    -0.0016    -0.208    -0.074    -0.069  0.2535  0.2980  0.9203
              Bcc     0.0033     0.438     0.156     0.146  0.9273 -0.3457 -0.1435
 
              Baa    -0.0024    -1.290    -0.460    -0.430  0.5036  0.8421 -0.1932
    24 H(1)   Bbb    -0.0022    -1.182    -0.422    -0.394  0.2723  0.0575  0.9605
              Bcc     0.0046     2.471     0.882     0.824  0.8199 -0.5363 -0.2003
 
              Baa    -0.0120     0.868     0.310     0.289 -0.2610  0.7381  0.6221
    25 O(17)  Bbb    -0.0047     0.338     0.121     0.113  0.1076 -0.6182  0.7786
              Bcc     0.0167    -1.206    -0.430    -0.402  0.9593  0.2702  0.0820
 
              Baa    -0.0081    -1.091    -0.389    -0.364 -0.2585  0.7984  0.5438
    26 C(13)  Bbb    -0.0027    -0.363    -0.130    -0.121  0.0573 -0.5492  0.8337
              Bcc     0.0108     1.455     0.519     0.485  0.9643  0.2467  0.0962
 
              Baa    -0.0007    -0.354    -0.126    -0.118 -0.1596  0.2166  0.9631
    27 H(1)   Bbb    -0.0006    -0.325    -0.116    -0.108  0.1089  0.9735 -0.2009
              Bcc     0.0013     0.679     0.242     0.226  0.9812 -0.0728  0.1789
 
              Baa    -0.0858    -3.308    -1.180    -1.103  0.4842  0.8450 -0.2268
    28 N(14)  Bbb    -0.0848    -3.272    -1.167    -1.091 -0.3458  0.4230  0.8376
              Bcc     0.1706     6.579     2.348     2.195  0.8037 -0.3271  0.4971
 
              Baa    -0.0146    -1.963    -0.700    -0.655 -0.2668  0.7443  0.6122
    29 C(13)  Bbb     0.0016     0.211     0.075     0.070  0.1468 -0.5965  0.7891
              Bcc     0.0131     1.752     0.625     0.584  0.9525  0.3004  0.0499
 
              Baa    -0.0948     6.863     2.449     2.289  0.6764 -0.2553  0.6909
    30 O(17)  Bbb    -0.0785     5.680     2.027     1.895 -0.3195  0.7434  0.5875
              Bcc     0.1733   -12.543    -4.476    -4.184  0.6636  0.6182 -0.4213
 
              Baa    -0.0025    -1.333    -0.476    -0.445 -0.2662  0.7480  0.6080
    31 H(1)   Bbb    -0.0019    -0.990    -0.353    -0.330  0.6327 -0.3402  0.6956
              Bcc     0.0044     2.322     0.829     0.775  0.7272  0.5699 -0.3827
 
              Baa    -0.0009    -0.494    -0.176    -0.165  0.3441  0.8698 -0.3536
    32 H(1)   Bbb    -0.0009    -0.475    -0.170    -0.159  0.2258  0.2889  0.9304
              Bcc     0.0018     0.969     0.346     0.323  0.9114 -0.3999 -0.0970
 
              Baa    -0.0072    -0.376    -0.134    -0.125 -0.0347 -0.5298  0.8474
    33 Cl(35) Bbb    -0.0048    -0.250    -0.089    -0.083  0.9926 -0.1171 -0.0325
              Bcc     0.0120     0.626     0.223     0.209  0.1165  0.8400  0.5300
 
              Baa    -0.0021    -1.121    -0.400    -0.374  0.0058  0.7536  0.6574
    34 H(1)   Bbb    -0.0017    -0.889    -0.317    -0.297  0.4816 -0.5782  0.6586
              Bcc     0.0038     2.010     0.717     0.671  0.8764  0.3127 -0.3662
 
              Baa    -0.0036    -1.941    -0.693    -0.647  0.5936  0.3889  0.7046
    35 H(1)   Bbb    -0.0031    -1.650    -0.589    -0.550  0.0954  0.8353 -0.5414
              Bcc     0.0067     3.591     1.281     1.198  0.7991 -0.3885 -0.4587
 
              Baa    -0.0125     0.907     0.324     0.302  0.2486  0.7610  0.5992
    36 O(17)  Bbb    -0.0050     0.360     0.129     0.120 -0.1051 -0.5938  0.7977
              Bcc     0.0175    -1.267    -0.452    -0.423  0.9629 -0.2613 -0.0676
 
              Baa    -0.0026    -1.362    -0.486    -0.454  0.2805  0.7735  0.5684
    37 H(1)   Bbb    -0.0019    -0.999    -0.356    -0.333 -0.6269 -0.3009  0.7187
              Bcc     0.0044     2.360     0.842     0.787  0.7269 -0.5579  0.4005
 
              Baa    -0.0038    -2.021    -0.721    -0.674 -0.5799  0.2608  0.7718
    38 H(1)   Bbb    -0.0032    -1.698    -0.606    -0.566 -0.1691  0.8882 -0.4271
              Bcc     0.0070     3.719     1.327     1.241  0.7970  0.3782  0.4710
 
              Baa    -0.0143    -7.656    -2.732    -2.554 -0.6124 -0.3191  0.7232
    39 H(1)   Bbb    -0.0067    -3.558    -1.269    -1.187  0.4832  0.5729  0.6620
              Bcc     0.0210    11.214     4.001     3.741 -0.6256  0.7549 -0.1967
 
              Baa    -0.0136    -7.264    -2.592    -2.423  0.2449  0.9630  0.1122
    40 H(1)   Bbb    -0.0056    -2.968    -1.059    -0.990  0.9015 -0.1835 -0.3920
              Bcc     0.0192    10.232     3.651     3.413  0.3569 -0.1972  0.9131
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sat Jul 31 00:10:26 2021, MaxMem=  4294967296 cpu:        19.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 2.70262210D-02 3.05199729D+00 4.21896693D+00
 Polarizability= 2.47440129D+02-1.05400320D-01 2.03227596D+02
                 1.77571911D-01-1.47261719D+00 2.00249645D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -20.2973  -13.8760   -5.9218    0.0004    0.0018    0.0053
 Low frequencies ---   23.1356   27.9170   36.2416
 Diagonal vibrational polarizability:
      421.2161944     153.4361823     145.4051947
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     22.1324                24.3260                35.2832
 Red. masses --      4.6270                 5.5391                 5.7249
 Frc consts  --      0.0013                 0.0019                 0.0042
 IR Inten    --      1.1735                 1.7406                 2.2002
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00   0.02     0.02   0.05  -0.02     0.01  -0.03  -0.03
     2   6     0.00   0.06   0.04    -0.02   0.10   0.08     0.00  -0.01   0.11
     3   6     0.04   0.10   0.10     0.02   0.17   0.08     0.03   0.01   0.22
     4   1     0.09   0.08   0.11     0.08   0.21   0.05     0.12   0.01   0.21
     5   1     0.01   0.13   0.11    -0.01   0.22   0.14     0.02   0.03   0.29
     6   1     0.04   0.13   0.12     0.02   0.14   0.06    -0.03   0.01   0.24
     7   6    -0.07   0.09   0.03    -0.10   0.04   0.12    -0.13  -0.03   0.13
     8   1    -0.10   0.05  -0.01    -0.13   0.00   0.12    -0.15  -0.04   0.05
     9   1    -0.07   0.11   0.04    -0.12   0.01   0.10    -0.22  -0.05   0.14
    10   1    -0.10   0.12   0.03    -0.12   0.08   0.19    -0.12  -0.04   0.23
    11   6     0.03   0.02   0.03     0.01  -0.06  -0.08    -0.05  -0.08  -0.07
    12   8     0.01  -0.02   0.00     0.00  -0.13  -0.10    -0.04   0.01  -0.04
    13   7     0.01  -0.05  -0.03    -0.01   0.01   0.00     0.02  -0.03  -0.07
    14   1     0.03  -0.10  -0.03    -0.01   0.03   0.00     0.00  -0.10  -0.06
    15   1    -0.03  -0.04  -0.07    -0.05   0.01   0.02     0.04  -0.02  -0.14
    16  29     0.00  -0.08  -0.06     0.01  -0.06  -0.03     0.01   0.08  -0.02
    17   1     0.02   0.09   0.09     0.01  -0.08  -0.11    -0.07  -0.02   0.09
    18   1    -0.15   0.19   0.15     0.04  -0.11  -0.01    -0.04  -0.05   0.12
    19   1    -0.04   0.19   0.17    -0.02   0.00  -0.02     0.04  -0.07   0.13
    20   6    -0.05   0.19   0.16     0.00  -0.05  -0.05    -0.01  -0.06   0.13
    21   6     0.03   0.09   0.09    -0.02  -0.02  -0.07    -0.01  -0.04   0.08
    22   1     0.18   0.10   0.11    -0.10   0.13  -0.10     0.09  -0.08   0.10
    23   6     0.17   0.09   0.10    -0.07   0.07  -0.13     0.03  -0.06   0.10
    24   1     0.23   0.02   0.06    -0.07   0.08  -0.14     0.02  -0.04   0.07
    25   8    -0.03   0.01   0.00    -0.06   0.18   0.21     0.11  -0.12  -0.05
    26   6    -0.03   0.00   0.00    -0.01  -0.02   0.04     0.00  -0.01   0.01
    27   1    -0.01   0.25   0.23     0.00  -0.06  -0.13    -0.03  -0.07   0.17
    28   7     0.01  -0.08  -0.07    -0.01  -0.04   0.00    -0.02   0.02  -0.02
    29   6    -0.02  -0.02  -0.03    -0.03   0.08   0.11     0.05  -0.02  -0.01
    30   8     0.00  -0.07  -0.06    -0.01   0.06   0.08     0.04   0.06   0.01
    31   1    -0.03  -0.01  -0.01    -0.07   0.24   0.25     0.13  -0.11  -0.05
    32   1     0.22   0.16   0.16    -0.06   0.07  -0.22     0.01  -0.08   0.16
    33  17    -0.07  -0.05  -0.08     0.10  -0.05  -0.01     0.03   0.12  -0.11
    34   1     0.00   0.03   0.03    -0.02   0.14   0.10     0.07   0.00   0.11
    35   1     0.09  -0.01   0.04     0.08   0.11  -0.07     0.08   0.01  -0.05
    36   8     0.04   0.07   0.08     0.03  -0.06  -0.12    -0.11  -0.20  -0.13
    37   1     0.04   0.08   0.08     0.03  -0.13  -0.16    -0.14  -0.21  -0.14
    38   1    -0.14   0.01  -0.01     0.02  -0.09   0.10    -0.02   0.00   0.00
    39   1     0.07  -0.05  -0.13     0.02  -0.03  -0.01    -0.05   0.02  -0.03
    40   1     0.00  -0.15  -0.08    -0.03  -0.06  -0.01    -0.04   0.01  -0.02
                      4                      5                      6
                      A                      A                      A
 Frequencies --     52.0747                60.6594                68.2030
 Red. masses --      7.0912                 3.9897                 5.7948
 Frc consts  --      0.0113                 0.0086                 0.0159
 IR Inten    --     15.2027                 8.7246                 6.1253
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.04   0.02     0.00   0.09   0.07    -0.08   0.01   0.00
     2   6    -0.02   0.00   0.00     0.04   0.02   0.07    -0.11   0.06  -0.03
     3   6     0.01   0.03   0.10    -0.02  -0.03  -0.11    -0.09   0.11  -0.11
     4   1     0.05  -0.06   0.16    -0.11   0.10  -0.19    -0.09   0.16  -0.14
     5   1    -0.01   0.04   0.06     0.02  -0.06  -0.06    -0.11   0.15  -0.10
     6   1     0.00   0.11   0.17    -0.01  -0.15  -0.20    -0.03   0.08  -0.15
     7   6    -0.09   0.10  -0.07     0.17  -0.10   0.15    -0.09   0.02  -0.01
     8   1    -0.11   0.09  -0.14     0.21  -0.08   0.27    -0.11  -0.02   0.05
     9   1    -0.09   0.18  -0.02     0.21  -0.20   0.08    -0.03   0.01  -0.03
    10   1    -0.11   0.12  -0.10     0.19  -0.13   0.16    -0.13   0.06  -0.02
    11   6    -0.02   0.03   0.06    -0.01   0.02   0.02    -0.01  -0.02   0.00
    12   8    -0.05  -0.02  -0.01    -0.04  -0.07  -0.04     0.02  -0.03   0.06
    13   7    -0.01  -0.09  -0.07     0.02   0.15   0.14    -0.10  -0.03   0.05
    14   1     0.01  -0.17  -0.07     0.09   0.34   0.11    -0.15  -0.05   0.06
    15   1    -0.04  -0.07  -0.14     0.00   0.11   0.36    -0.12  -0.02   0.03
    16  29    -0.03  -0.02  -0.04    -0.03  -0.04  -0.03    -0.03  -0.01   0.12
    17   1    -0.08   0.08   0.09    -0.07  -0.02   0.02     0.10  -0.03  -0.10
    18   1     0.00   0.05  -0.08    -0.07  -0.04   0.07    -0.04   0.03   0.04
    19   1    -0.03  -0.07  -0.09    -0.02  -0.02   0.08    -0.01   0.15   0.05
    20   6    -0.04  -0.01  -0.04    -0.04  -0.03   0.07     0.02   0.08   0.01
    21   6    -0.08   0.02   0.04    -0.04  -0.02   0.03     0.08   0.01  -0.07
    22   1    -0.10  -0.14   0.05     0.02  -0.01   0.03     0.17   0.12  -0.07
    23   6    -0.13  -0.07   0.09    -0.01  -0.02   0.03     0.17   0.07  -0.10
    24   1    -0.18  -0.02   0.13    -0.01  -0.01   0.00     0.22   0.03  -0.15
    25   8    -0.02  -0.06  -0.10     0.00  -0.03   0.00    -0.01  -0.14  -0.16
    26   6    -0.05   0.06   0.01    -0.04  -0.02  -0.01     0.03  -0.07  -0.06
    27   1    -0.06  -0.03  -0.02    -0.05  -0.03   0.08     0.07   0.14  -0.01
    28   7    -0.06   0.10   0.08    -0.04  -0.01  -0.02     0.07  -0.12  -0.06
    29   6    -0.04  -0.01  -0.04    -0.02  -0.02  -0.01    -0.03  -0.05  -0.04
    30   8    -0.04  -0.02  -0.04    -0.01   0.00  -0.02    -0.09   0.04   0.09
    31   1    -0.01  -0.11  -0.13     0.02  -0.03  -0.01    -0.06  -0.11  -0.13
    32   1    -0.18  -0.12   0.13    -0.02  -0.02   0.05     0.21   0.12  -0.10
    33  17     0.31  -0.04  -0.01     0.07   0.07  -0.11     0.13   0.06  -0.02
    34   1    -0.01  -0.07  -0.06     0.02   0.12   0.14    -0.17   0.08   0.00
    35   1     0.05  -0.08   0.07    -0.07   0.12   0.03    -0.07   0.02  -0.01
    36   8     0.01   0.14   0.17     0.01   0.06   0.04     0.02  -0.03  -0.07
    37   1    -0.01   0.17   0.19    -0.01   0.01   0.00     0.07  -0.04  -0.07
    38   1    -0.01   0.11  -0.04    -0.05  -0.01  -0.01    -0.01  -0.07  -0.05
    39   1    -0.07   0.07   0.19    -0.03  -0.02   0.00     0.05  -0.07  -0.22
    40   1    -0.10   0.22   0.08    -0.05   0.00  -0.02     0.17  -0.26  -0.04
                      7                      8                      9
                      A                      A                      A
 Frequencies --     76.8206               110.4148               111.6614
 Red. masses --      3.9820                 3.4109                 2.6669
 Frc consts  --      0.0138                 0.0245                 0.0196
 IR Inten    --      9.8361                 4.2980                 0.1239
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.02   0.01    -0.01  -0.02   0.00    -0.02   0.07   0.01
     2   6     0.02  -0.02   0.01    -0.02   0.00   0.02     0.03  -0.01  -0.03
     3   6    -0.01  -0.06   0.04    -0.02   0.02  -0.07     0.00  -0.11   0.14
     4   1    -0.02  -0.09   0.06    -0.01   0.14  -0.15    -0.04  -0.33   0.30
     5   1     0.01  -0.09   0.02    -0.01   0.03   0.02     0.02  -0.16  -0.06
     6   1    -0.03  -0.04   0.06    -0.03  -0.09  -0.15     0.00   0.10   0.29
     7   6     0.02   0.00  -0.01    -0.01  -0.08   0.07     0.04   0.14  -0.13
     8   1     0.04   0.03  -0.03    -0.02  -0.11   0.12     0.08   0.22  -0.24
     9   1    -0.01   0.01   0.01     0.03  -0.13   0.03    -0.05   0.23  -0.05
    10   1     0.05  -0.03  -0.01    -0.02  -0.06   0.09     0.09   0.06  -0.18
    11   6    -0.04   0.02   0.00    -0.03   0.01   0.01    -0.02   0.00  -0.03
    12   8    -0.05   0.01  -0.03    -0.04   0.00  -0.02    -0.03  -0.08  -0.06
    13   7     0.01   0.05  -0.01    -0.01  -0.04  -0.05     0.00   0.13   0.09
    14   1     0.02   0.05  -0.01    -0.01  -0.10  -0.05     0.02   0.24   0.08
    15   1     0.03   0.04  -0.01     0.01  -0.03  -0.12     0.00   0.10   0.22
    16  29    -0.02   0.06  -0.05    -0.01   0.05  -0.04    -0.01  -0.01   0.01
    17   1    -0.11  -0.18  -0.14     0.08   0.08   0.10     0.05   0.04   0.04
    18   1    -0.11  -0.30   0.33    -0.03   0.27  -0.24    -0.02   0.13  -0.11
    19   1    -0.01   0.08   0.36     0.05  -0.13  -0.25     0.01  -0.04  -0.11
    20   6    -0.05  -0.10   0.21     0.01   0.06  -0.11     0.01   0.04  -0.05
    21   6    -0.02  -0.06  -0.04     0.03  -0.01   0.02     0.02   0.00   0.01
    22   1     0.20   0.23  -0.04    -0.04  -0.23   0.03    -0.01  -0.10   0.01
    23   6     0.09   0.12  -0.14     0.05  -0.15   0.11     0.04  -0.06   0.05
    24   1     0.08   0.17  -0.31     0.11  -0.25   0.21     0.07  -0.12   0.09
    25   8     0.05  -0.04   0.00     0.04   0.01   0.05     0.00  -0.01   0.01
    26   6    -0.02  -0.04  -0.04     0.00  -0.06  -0.03     0.00  -0.04  -0.01
    27   1    -0.04  -0.11   0.12     0.01   0.09   0.08     0.01   0.06   0.03
    28   7    -0.03  -0.03  -0.09     0.01  -0.10  -0.12     0.01  -0.06  -0.04
    29   6     0.02   0.00  -0.02     0.01   0.04   0.04    -0.01   0.00   0.01
    30   8     0.01   0.06  -0.02    -0.02   0.16   0.09    -0.02   0.05   0.05
    31   1     0.08  -0.01   0.01     0.03   0.09   0.11    -0.01   0.02   0.03
    32   1     0.06   0.08  -0.15     0.12  -0.06   0.16     0.07  -0.01   0.06
    33  17     0.05  -0.09   0.13     0.01  -0.05   0.05     0.01   0.01   0.01
    34   1     0.05  -0.03  -0.01    -0.05   0.05   0.06     0.11  -0.11  -0.11
    35   1    -0.02   0.01   0.01     0.02  -0.04   0.02    -0.09   0.09  -0.03
    36   8    -0.04   0.04   0.05    -0.02   0.06   0.07    -0.01  -0.01  -0.05
    37   1    -0.06   0.04   0.04    -0.03   0.08   0.08    -0.03  -0.07  -0.09
    38   1    -0.03  -0.07  -0.02    -0.06  -0.11   0.02    -0.03  -0.05   0.01
    39   1    -0.06  -0.01  -0.19    -0.01  -0.06  -0.27     0.01  -0.04  -0.10
    40   1    -0.01  -0.12  -0.09     0.02  -0.23  -0.13     0.03  -0.11  -0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    120.5019               153.5562               168.8859
 Red. masses --      8.9441                 9.5139                 6.4954
 Frc consts  --      0.0765                 0.1322                 0.1092
 IR Inten    --      7.9279                 2.7664                 8.5720
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.06   0.00     0.10   0.03   0.01     0.12  -0.02  -0.05
     2   6    -0.01   0.02   0.02     0.12   0.03   0.01     0.13  -0.01   0.00
     3   6    -0.04  -0.04   0.04     0.12   0.02   0.03     0.16   0.01   0.03
     4   1    -0.05  -0.02   0.03     0.13   0.00   0.04     0.21   0.02   0.02
     5   1     0.00  -0.08   0.06     0.12   0.01   0.03     0.15   0.04   0.07
     6   1    -0.09  -0.06   0.03     0.11   0.03   0.05     0.14   0.01   0.03
     7   6     0.02   0.00   0.04     0.15   0.04   0.00     0.12  -0.03   0.02
     8   1     0.05   0.04   0.03     0.17   0.07   0.00     0.12  -0.02   0.00
     9   1    -0.04  -0.03   0.04     0.14   0.04   0.01     0.09  -0.05   0.01
    10   1     0.06  -0.05   0.07     0.17   0.01  -0.01     0.13  -0.04   0.05
    11   6    -0.04   0.11   0.03     0.11   0.07   0.03     0.09  -0.03  -0.07
    12   8     0.05   0.34   0.19     0.19   0.30   0.19     0.04  -0.11  -0.15
    13   7    -0.01   0.09  -0.01     0.08  -0.01  -0.01     0.09  -0.06  -0.08
    14   1     0.02   0.13  -0.01     0.13   0.03  -0.02     0.03  -0.20  -0.06
    15   1    -0.02   0.08   0.06     0.02  -0.02   0.06     0.12  -0.03  -0.24
    16  29    -0.04   0.03  -0.01     0.00  -0.06  -0.05    -0.01   0.12   0.10
    17   1     0.07   0.00   0.02    -0.09   0.01   0.00    -0.05  -0.03  -0.01
    18   1    -0.06   0.14  -0.14    -0.14   0.03   0.02    -0.21   0.07  -0.01
    19   1    -0.04  -0.02  -0.14    -0.13   0.06   0.02    -0.19   0.07  -0.01
    20   6    -0.02   0.05  -0.07    -0.12   0.04   0.01    -0.15   0.06   0.00
    21   6     0.03  -0.04  -0.01    -0.11   0.02   0.01    -0.09  -0.02  -0.01
    22   1    -0.01  -0.10  -0.01    -0.14   0.05   0.00    -0.11   0.00  -0.02
    23   6     0.07  -0.08   0.02    -0.13   0.04  -0.01    -0.05  -0.01  -0.01
    24   1     0.13  -0.17   0.07    -0.14   0.05   0.00     0.00  -0.09   0.00
    25   8    -0.10   0.14   0.18    -0.05  -0.15  -0.12    -0.15  -0.02   0.02
    26   6    -0.02  -0.10  -0.02    -0.11   0.00   0.02    -0.11  -0.08  -0.01
    27   1     0.01   0.11   0.01    -0.11   0.06   0.01    -0.10   0.13   0.02
    28   7     0.00  -0.13  -0.07    -0.07  -0.05   0.00    -0.08  -0.11  -0.03
    29   6    -0.01  -0.10  -0.02    -0.12   0.04   0.05    -0.11  -0.08  -0.01
    30   8     0.08  -0.30  -0.20    -0.19   0.25   0.20    -0.10  -0.12  -0.05
    31   1    -0.09   0.13   0.17    -0.08  -0.12  -0.09    -0.17  -0.02   0.03
    32   1     0.14   0.01   0.03    -0.14   0.03  -0.03     0.01   0.05  -0.03
    33  17     0.14  -0.02   0.02     0.01  -0.10  -0.01     0.00   0.02  -0.01
    34   1     0.03   0.04   0.03     0.13   0.02   0.00     0.16   0.01   0.01
    35   1    -0.05   0.06   0.01     0.12   0.02   0.02     0.18  -0.01  -0.05
    36   8    -0.13  -0.11  -0.12     0.03  -0.15  -0.15     0.12   0.05   0.01
    37   1    -0.11  -0.05  -0.08     0.05  -0.12  -0.11     0.10   0.04  -0.01
    38   1    -0.06  -0.11  -0.01    -0.13  -0.01   0.04    -0.15  -0.09   0.00
    39   1    -0.04  -0.09  -0.23    -0.01  -0.05   0.06    -0.13  -0.07  -0.20
    40   1     0.06  -0.27  -0.06    -0.13   0.00  -0.01     0.00  -0.26  -0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    175.8307               204.0586               208.5992
 Red. masses --      4.6126                 3.3136                 3.1217
 Frc consts  --      0.0840                 0.0813                 0.0800
 IR Inten    --      1.0681                 3.2398                 5.5250
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.06   0.10     0.03  -0.02   0.08     0.04   0.02   0.03
     2   6    -0.03   0.00  -0.01     0.01   0.03   0.00     0.04   0.05   0.00
     3   6     0.01   0.08  -0.06     0.03   0.09  -0.08     0.04   0.06  -0.05
     4   1    -0.02   0.03  -0.03     0.07   0.22  -0.17     0.10   0.24  -0.18
     5   1    -0.05   0.13  -0.16     0.02   0.12   0.05     0.07   0.06   0.17
     6   1     0.12   0.14  -0.05     0.01  -0.03  -0.16    -0.06  -0.12  -0.16
     7   6     0.01   0.08  -0.07     0.07   0.11  -0.06     0.10   0.10  -0.04
     8   1    -0.04   0.00   0.00     0.01   0.00   0.03     0.07   0.04   0.02
     9   1     0.16   0.14  -0.05     0.27   0.18  -0.05     0.23   0.14  -0.03
    10   1    -0.07   0.16  -0.19    -0.04   0.21  -0.23     0.04   0.15  -0.16
    11   6     0.05  -0.09   0.09    -0.03  -0.05   0.05    -0.05   0.00   0.01
    12   8     0.06  -0.10   0.12    -0.06  -0.05  -0.01    -0.08   0.02  -0.05
    13   7     0.00  -0.06   0.14     0.03  -0.03   0.03     0.04  -0.01  -0.04
    14   1    -0.01  -0.06   0.14     0.06  -0.05   0.03     0.07  -0.05  -0.04
    15   1     0.02  -0.05   0.12     0.03  -0.02   0.00     0.01   0.00  -0.07
    16  29     0.01   0.02   0.02     0.00   0.01  -0.04    -0.01   0.01   0.01
    17   1    -0.19   0.04   0.03     0.08  -0.01  -0.02     0.02  -0.01   0.02
    18   1    -0.11  -0.03   0.04    -0.08   0.23  -0.16     0.16  -0.26   0.18
    19   1     0.05  -0.13   0.06     0.00  -0.04  -0.16    -0.05   0.12   0.16
    20   6    -0.06  -0.08   0.08    -0.03   0.09  -0.07     0.07  -0.06   0.04
    21   6    -0.08  -0.01   0.00    -0.01   0.03  -0.01     0.06  -0.03   0.01
    22   1     0.12  -0.16   0.05    -0.27   0.15  -0.06     0.25  -0.12   0.04
    23   6    -0.04  -0.09   0.06    -0.05   0.10  -0.06     0.10  -0.08   0.04
    24   1    -0.08  -0.01  -0.01     0.02  -0.04   0.04     0.06   0.00  -0.02
    25   8     0.01   0.14  -0.01     0.09  -0.12   0.07    -0.11   0.08  -0.05
    26   6    -0.04   0.05  -0.12    -0.03  -0.03   0.06     0.06   0.00  -0.02
    27   1    -0.11  -0.12   0.19    -0.03   0.12   0.08     0.10  -0.07  -0.21
    28   7    -0.03   0.03  -0.16    -0.04  -0.03   0.02     0.05   0.03   0.05
    29   6     0.00   0.08  -0.11     0.03  -0.05   0.05    -0.03   0.00   0.00
    30   8     0.02   0.08  -0.14     0.06  -0.04  -0.02    -0.07  -0.02   0.07
    31   1     0.03   0.19   0.01     0.17  -0.15   0.02    -0.21   0.09  -0.01
    32   1    -0.12  -0.18   0.19     0.07   0.23  -0.21     0.02  -0.16   0.15
    33  17     0.00   0.00   0.01     0.00   0.04   0.03     0.00  -0.05  -0.04
    34   1    -0.13  -0.05  -0.03    -0.08  -0.01  -0.03     0.00   0.02  -0.01
    35   1    -0.01  -0.05   0.09     0.05  -0.03   0.09     0.08   0.00   0.05
    36   8     0.06  -0.14   0.00    -0.09  -0.13   0.06    -0.13  -0.09   0.05
    37   1     0.10  -0.19  -0.02    -0.17  -0.17   0.01    -0.23  -0.10   0.00
    38   1    -0.08   0.04  -0.11    -0.05  -0.04   0.08     0.10   0.02  -0.04
    39   1    -0.02   0.04  -0.22    -0.04  -0.03   0.01     0.02   0.01   0.10
    40   1    -0.02  -0.04  -0.16    -0.07  -0.04   0.02     0.07   0.08   0.06
                     16                     17                     18
                      A                      A                      A
 Frequencies --    210.5498               238.9861               241.0061
 Red. masses --     14.4213                 1.2145                 1.2361
 Frc consts  --      0.3767                 0.0409                 0.0423
 IR Inten    --     69.5050                 2.2741                 0.2971
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.05   0.06     0.00   0.00  -0.01    -0.01   0.00  -0.02
     2   6    -0.05   0.03   0.03     0.01   0.00  -0.01     0.00  -0.02  -0.02
     3   6    -0.10  -0.03  -0.01     0.01  -0.01   0.02    -0.01  -0.05   0.04
     4   1    -0.23  -0.14   0.07     0.08   0.12  -0.08     0.19   0.32  -0.23
     5   1    -0.09  -0.08  -0.20     0.04  -0.02   0.20     0.08  -0.07   0.55
     6   1    -0.03   0.06   0.04    -0.10  -0.14  -0.06    -0.30  -0.40  -0.17
     7   6     0.02   0.04   0.02     0.00   0.00  -0.01    -0.05   0.01  -0.04
     8   1     0.06   0.11   0.01    -0.02  -0.02   0.00    -0.12  -0.10   0.00
     9   1    -0.03   0.04   0.03     0.02   0.01  -0.01     0.06   0.04  -0.03
    10   1     0.07  -0.03   0.01    -0.03   0.03  -0.02    -0.15   0.11  -0.08
    11   6    -0.04   0.01   0.04     0.00   0.01  -0.01     0.01   0.00  -0.01
    12   8    -0.02  -0.04   0.06     0.01   0.01  -0.01     0.02   0.00   0.00
    13   7    -0.04   0.06   0.06     0.00   0.00   0.00     0.00   0.04   0.03
    14   1    -0.06   0.04   0.06     0.00   0.01   0.00    -0.01   0.09   0.03
    15   1    -0.03   0.06   0.04     0.00   0.00   0.01     0.02   0.02   0.08
    16  29     0.01   0.15   0.11    -0.01  -0.01   0.01     0.01  -0.01   0.01
    17   1     0.05   0.05   0.02    -0.04  -0.03  -0.04    -0.01   0.02   0.02
    18   1     0.06   0.18  -0.14    -0.18   0.28  -0.19     0.03  -0.05   0.04
    19   1     0.11  -0.10  -0.14     0.30  -0.37  -0.14    -0.07   0.08   0.03
    20   6     0.04   0.04  -0.05     0.01  -0.05   0.04    -0.01   0.02  -0.01
    21   6     0.00   0.07   0.03     0.00  -0.02  -0.02    -0.01   0.02   0.01
    22   1    -0.18   0.16   0.00    -0.16   0.04  -0.05     0.07   0.00   0.03
    23   6    -0.11   0.12  -0.02     0.05   0.01  -0.03    -0.04   0.01   0.01
    24   1    -0.13   0.13   0.02     0.15  -0.17   0.06    -0.10   0.11  -0.04
    25   8     0.15  -0.07   0.04    -0.02   0.02  -0.01     0.02  -0.01   0.00
    26   6     0.01   0.06   0.07     0.01   0.01  -0.02    -0.01   0.01   0.00
    27   1     0.00   0.00   0.07    -0.09  -0.10   0.51     0.01   0.02  -0.11
    28   7     0.00   0.04  -0.01    -0.01   0.04   0.03     0.00  -0.03  -0.03
    29   6     0.08   0.02   0.04    -0.01   0.01  -0.02     0.00   0.01   0.00
    30   8     0.11   0.00  -0.01    -0.02   0.01   0.00     0.01   0.01  -0.01
    31   1     0.24  -0.12  -0.02    -0.02   0.04   0.01     0.03  -0.01  -0.01
    32   1    -0.11   0.11  -0.13     0.20   0.18  -0.10    -0.12  -0.09   0.05
    33  17    -0.01  -0.41  -0.32     0.00  -0.01  -0.01     0.00   0.00   0.00
    34   1    -0.06   0.03   0.03     0.03  -0.01  -0.01     0.04  -0.03  -0.03
    35   1    -0.07   0.06   0.05     0.00   0.00  -0.01    -0.04   0.01  -0.03
    36   8    -0.01   0.00  -0.02     0.00   0.01   0.00     0.02   0.02   0.00
    37   1     0.02  -0.04  -0.04    -0.01   0.02   0.00     0.02   0.03   0.01
    38   1    -0.03   0.04   0.09     0.04   0.02  -0.04    -0.04   0.00   0.01
    39   1     0.00   0.06  -0.10    -0.02   0.02   0.10     0.02  -0.01  -0.08
    40   1     0.00  -0.06  -0.02     0.00   0.11   0.03     0.01  -0.08  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    252.2580               261.8514               273.3604
 Red. masses --      1.4099                 1.5412                 6.1295
 Frc consts  --      0.0529                 0.0623                 0.2699
 IR Inten    --      6.9113                 5.4922                69.9602
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.00    -0.01   0.04   0.03    -0.03   0.01   0.00
     2   6     0.01   0.03   0.02    -0.01   0.05   0.04    -0.05   0.00  -0.02
     3   6    -0.01  -0.01   0.00    -0.09  -0.05  -0.01    -0.05   0.02  -0.07
     4   1    -0.04   0.00   0.00    -0.12   0.08  -0.10    -0.16  -0.10   0.01
     5   1     0.01  -0.03  -0.01     0.00  -0.13   0.12    -0.09   0.03  -0.27
     6   1    -0.02  -0.02  -0.01    -0.19  -0.19  -0.09     0.07   0.13  -0.02
     7   6     0.06   0.03   0.02     0.06   0.07   0.02    -0.13  -0.02  -0.01
     8   1     0.13   0.15  -0.05     0.21   0.35  -0.17    -0.12   0.01  -0.08
     9   1    -0.07   0.02   0.03    -0.28   0.06   0.08    -0.23  -0.03   0.00
    10   1     0.16  -0.09   0.05     0.29  -0.20   0.12    -0.10  -0.04   0.08
    11   6    -0.01   0.01  -0.01     0.00   0.01   0.01    -0.06   0.00   0.02
    12   8    -0.02   0.00  -0.02     0.00  -0.03   0.01    -0.07   0.02  -0.01
    13   7    -0.01  -0.03  -0.05    -0.04  -0.04  -0.05     0.05   0.12   0.03
    14   1    -0.03  -0.12  -0.04    -0.07  -0.19  -0.03     0.04   0.20   0.03
    15   1    -0.04  -0.01  -0.13    -0.08  -0.01  -0.19     0.11   0.10   0.10
    16  29    -0.01  -0.02   0.02     0.03  -0.02   0.01     0.23   0.01  -0.01
    17   1    -0.02   0.04   0.02    -0.02   0.00   0.00    -0.06  -0.02   0.00
    18   1     0.02   0.19  -0.15    -0.01  -0.11   0.10    -0.23   0.19  -0.09
    19   1     0.21  -0.24  -0.14    -0.09   0.11   0.09     0.06  -0.16  -0.05
    20   6     0.05  -0.03  -0.01    -0.03   0.00   0.02    -0.08   0.01   0.05
    21   6     0.00   0.04   0.02    -0.02  -0.01   0.00    -0.05  -0.01   0.00
    22   1     0.35   0.05   0.09    -0.30  -0.02  -0.05     0.08   0.01   0.02
    23   6    -0.04   0.05   0.01    -0.03  -0.02   0.01    -0.08   0.00  -0.01
    24   1    -0.22   0.37  -0.21     0.07  -0.21   0.17    -0.16   0.15  -0.10
    25   8     0.01  -0.01   0.00     0.01   0.01  -0.01    -0.13   0.00  -0.05
    26   6     0.00   0.03   0.01     0.00   0.00  -0.01    -0.03  -0.03   0.00
    27   1    -0.03  -0.09   0.23     0.00   0.02  -0.10    -0.10   0.03   0.33
    28   7     0.03  -0.04  -0.04     0.00   0.00  -0.02     0.03  -0.10   0.02
    29   6     0.00   0.01   0.00     0.01   0.01  -0.02    -0.07  -0.03   0.00
    30   8     0.00  -0.01   0.00     0.01   0.02  -0.02    -0.09  -0.03   0.02
    31   1     0.03  -0.02  -0.02     0.01   0.02  -0.01    -0.20  -0.01  -0.03
    32   1    -0.30  -0.25   0.13     0.12   0.17  -0.10    -0.19  -0.13   0.02
    33  17     0.00   0.02   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    34   1     0.02   0.04   0.02     0.00   0.06   0.04    -0.08   0.00  -0.02
    35   1     0.06   0.02   0.01     0.06   0.03   0.04    -0.10   0.01  -0.01
    36   8    -0.02   0.00  -0.01     0.00   0.00  -0.01    -0.12  -0.02   0.08
    37   1    -0.04  -0.01  -0.02    -0.01  -0.04  -0.03    -0.18   0.00   0.07
    38   1    -0.06   0.02   0.03    -0.01   0.00  -0.01    -0.06  -0.03   0.00
    39   1     0.06   0.00  -0.16     0.01   0.00  -0.02     0.07  -0.10   0.03
    40   1     0.06  -0.16  -0.04    -0.01   0.00  -0.02     0.01  -0.09   0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    273.9390               281.1327               302.2795
 Red. masses --      1.8306                 1.4880                 6.0964
 Frc consts  --      0.0809                 0.0693                 0.3282
 IR Inten    --      2.8339                 3.2923                 8.1729
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.02    -0.02   0.03   0.01     0.01   0.02  -0.09
     2   6    -0.01   0.01   0.01    -0.02   0.03   0.04     0.05  -0.01  -0.06
     3   6    -0.03  -0.01  -0.01    -0.08  -0.06   0.04     0.13   0.08   0.01
     4   1    -0.03   0.07  -0.06    -0.17  -0.14   0.10     0.20  -0.05   0.09
     5   1     0.00  -0.03   0.07    -0.03  -0.14  -0.05     0.05   0.16  -0.07
     6   1    -0.08  -0.09  -0.06    -0.09  -0.01   0.09     0.20   0.21   0.10
     7   6    -0.01   0.02   0.00     0.07   0.03   0.04     0.03  -0.07  -0.02
     8   1     0.07   0.17  -0.12    -0.09  -0.29   0.35     0.01  -0.13   0.05
     9   1    -0.20   0.02   0.04     0.59   0.07  -0.03     0.09  -0.12  -0.06
    10   1     0.11  -0.11   0.07    -0.21   0.34  -0.23     0.00  -0.02   0.01
    11   6     0.02  -0.01   0.02    -0.01   0.02  -0.01    -0.07   0.06  -0.07
    12   8     0.02  -0.02   0.02     0.00  -0.01   0.01    -0.09   0.12  -0.09
    13   7    -0.01  -0.01   0.01    -0.04  -0.03  -0.06     0.01   0.03  -0.06
    14   1    -0.01  -0.03   0.01    -0.06  -0.15  -0.05    -0.03   0.03  -0.05
    15   1    -0.01  -0.01  -0.01    -0.06   0.00  -0.17     0.00   0.03  -0.05
    16  29     0.01   0.01  -0.01     0.03   0.00   0.00     0.01  -0.11   0.13
    17   1     0.01  -0.04  -0.06    -0.01  -0.01  -0.01    -0.07   0.00  -0.05
    18   1    -0.18   0.13  -0.09    -0.06   0.02  -0.01    -0.26  -0.02   0.07
    19   1    -0.12   0.04  -0.08    -0.03   0.01   0.00    -0.22   0.19   0.09
    20   6    -0.09   0.07  -0.05    -0.03   0.01   0.00    -0.15   0.08   0.01
    21   6    -0.01  -0.04  -0.06    -0.01  -0.01  -0.01    -0.06  -0.02  -0.07
    22   1     0.50  -0.07   0.01     0.06  -0.02   0.00    -0.02  -0.13  -0.07
    23   6     0.12  -0.05  -0.05     0.01  -0.01  -0.01    -0.03  -0.08  -0.03
    24   1     0.01   0.17  -0.28     0.00   0.01  -0.04    -0.02  -0.09   0.00
    25   8     0.02  -0.02   0.06     0.00   0.00   0.00     0.16   0.02   0.05
    26   6    -0.01  -0.05  -0.02    -0.01  -0.01  -0.01    -0.01   0.01  -0.09
    27   1    -0.03   0.16   0.03    -0.02   0.03   0.02    -0.07   0.19  -0.02
    28   7    -0.06   0.06   0.09    -0.01   0.00   0.01    -0.01   0.03  -0.03
    29   6     0.00  -0.02   0.00     0.00   0.00  -0.01     0.07   0.06  -0.07
    30   8     0.00   0.03  -0.01     0.00   0.01  -0.01     0.08   0.12  -0.08
    31   1     0.06   0.02   0.08     0.00   0.01   0.01     0.28   0.10   0.07
    32   1    -0.07  -0.26   0.18    -0.01  -0.04   0.02    -0.03  -0.07   0.03
    33  17     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.02  -0.01
    34   1    -0.01   0.01   0.01     0.00   0.03   0.04     0.07   0.01  -0.04
    35   1     0.01   0.00   0.02     0.05   0.03   0.02     0.00   0.00  -0.08
    36   8     0.03  -0.01   0.00     0.01   0.03  -0.05    -0.18   0.02   0.05
    37   1     0.04  -0.02  -0.01     0.04   0.00  -0.05    -0.30   0.10   0.06
    38   1     0.08  -0.03  -0.04     0.01  -0.01  -0.01     0.02   0.01  -0.09
    39   1    -0.10  -0.01   0.27    -0.01  -0.01   0.05    -0.01   0.02   0.01
    40   1    -0.10   0.26   0.09    -0.02   0.04   0.01     0.04   0.07  -0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --    364.9399               366.3795               409.9762
 Red. masses --      3.0782                 3.0170                 3.0621
 Frc consts  --      0.2415                 0.2386                 0.3032
 IR Inten    --      9.8846                 6.5720                 0.2988
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00    -0.12  -0.04   0.02     0.01   0.02   0.07
     2   6     0.00  -0.01  -0.01    -0.05  -0.08  -0.02     0.07  -0.05   0.06
     3   6     0.02   0.02   0.01     0.10   0.12   0.10     0.07  -0.05  -0.07
     4   1     0.06   0.02   0.01     0.42   0.19   0.03    -0.05   0.02  -0.12
     5   1     0.00   0.04   0.04    -0.03   0.33   0.33     0.05  -0.04  -0.14
     6   1     0.02   0.02   0.02     0.08   0.10   0.09     0.18  -0.12  -0.15
     7   6     0.02  -0.01  -0.01     0.14  -0.07  -0.05    -0.07   0.04   0.01
     8   1     0.03   0.00   0.01     0.26   0.09   0.03    -0.16  -0.04  -0.14
     9   1     0.02  -0.02  -0.01     0.14  -0.08  -0.06    -0.12   0.15   0.09
    10   1     0.02  -0.03  -0.01     0.26  -0.23  -0.16    -0.15   0.13   0.04
    11   6    -0.02   0.01   0.00    -0.11   0.00   0.03    -0.06   0.04   0.05
    12   8    -0.01   0.00   0.01    -0.07  -0.07   0.12    -0.06  -0.05   0.06
    13   7    -0.01   0.01  -0.01    -0.08   0.00  -0.02     0.06   0.03  -0.06
    14   1    -0.04  -0.02   0.00    -0.10  -0.02  -0.01     0.10  -0.06  -0.06
    15   1     0.00   0.02  -0.04    -0.06   0.00  -0.03     0.07   0.05  -0.14
    16  29     0.04  -0.01   0.02     0.03   0.01  -0.02    -0.02   0.00   0.00
    17   1    -0.08   0.11   0.03     0.02  -0.02   0.00     0.08   0.08  -0.05
    18   1     0.44  -0.18  -0.02    -0.05   0.03   0.00    -0.05  -0.03   0.13
    19   1     0.09  -0.10  -0.08    -0.01   0.01   0.01     0.21   0.14   0.19
    20   6     0.11  -0.11  -0.10    -0.01   0.01   0.01     0.09   0.06   0.09
    21   6    -0.05   0.08   0.02     0.01  -0.01   0.00     0.08   0.06  -0.07
    22   1     0.15   0.08   0.07    -0.02   0.00   0.00    -0.15  -0.16  -0.11
    23   6     0.13   0.07   0.06    -0.02  -0.01  -0.01    -0.08  -0.05  -0.02
    24   1     0.25  -0.07  -0.03    -0.04   0.02   0.00    -0.18   0.04   0.17
    25   8     0.00  -0.10   0.11    -0.01   0.01  -0.02     0.01  -0.06   0.10
    26   6    -0.12   0.04  -0.02     0.02  -0.01   0.01     0.02  -0.02  -0.08
    27   1    -0.02  -0.33  -0.35     0.01   0.04   0.05     0.06   0.04   0.17
    28   7    -0.08  -0.01   0.01     0.01  -0.01   0.00     0.07  -0.04   0.06
    29   6    -0.12   0.00  -0.03     0.01  -0.01   0.01    -0.06  -0.04  -0.06
    30   8    -0.08   0.07  -0.12     0.01  -0.02   0.02    -0.06   0.06  -0.06
    31   1     0.19  -0.05   0.08    -0.05   0.00  -0.01     0.12   0.10   0.17
    32   1     0.24   0.22   0.18    -0.04  -0.03  -0.03    -0.16  -0.15  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.01  -0.01    -0.07  -0.11  -0.03     0.06  -0.07   0.05
    35   1    -0.02   0.00   0.00    -0.15  -0.08   0.05     0.02  -0.04   0.12
    36   8    -0.02   0.01  -0.01     0.00   0.09  -0.11     0.01   0.05  -0.09
    37   1    -0.01   0.01  -0.01     0.19   0.03  -0.09     0.12  -0.09  -0.15
    38   1    -0.15   0.07  -0.04     0.02  -0.01   0.01     0.02   0.05  -0.14
    39   1    -0.04  -0.02   0.04     0.01  -0.01   0.03     0.07  -0.07   0.16
    40   1    -0.10   0.02   0.01    -0.01   0.02   0.00     0.11   0.07   0.07
                     28                     29                     30
                      A                      A                      A
 Frequencies --    415.6532               466.4270               471.5316
 Red. masses --      3.0338                 2.3817                 2.3566
 Frc consts  --      0.3088                 0.3053                 0.3087
 IR Inten    --     10.1680                18.0606                20.9014
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.03   0.07     0.01   0.04   0.02    -0.02  -0.13  -0.07
     2   6     0.09  -0.06   0.07     0.02   0.02  -0.04    -0.04  -0.09   0.16
     3   6     0.10  -0.06  -0.08     0.01   0.00   0.00    -0.02   0.00  -0.03
     4   1    -0.03   0.01  -0.13     0.03  -0.03   0.02    -0.11   0.10  -0.09
     5   1     0.07  -0.05  -0.17     0.03  -0.02   0.01    -0.08   0.07  -0.10
     6   1     0.22  -0.13  -0.17    -0.03   0.01   0.03     0.16  -0.08  -0.13
     7   6    -0.09   0.04   0.01    -0.01  -0.03  -0.01     0.03   0.11   0.05
     8   1    -0.19  -0.07  -0.17    -0.03  -0.06   0.00     0.09   0.22  -0.04
     9   1    -0.14   0.15   0.10    -0.02  -0.08  -0.05     0.06   0.34   0.20
    10   1    -0.18   0.15   0.06    -0.03   0.00   0.06     0.06   0.04  -0.21
    11   6    -0.07   0.05   0.05     0.01   0.03   0.02    -0.05  -0.10  -0.11
    12   8    -0.07  -0.04   0.06     0.00  -0.02   0.00    -0.01   0.07  -0.02
    13   7     0.06   0.04  -0.05    -0.02   0.01   0.00     0.04  -0.03   0.02
    14   1     0.07  -0.10  -0.05    -0.05  -0.10   0.01     0.10   0.26  -0.01
    15   1     0.05   0.06  -0.19    -0.03   0.03  -0.11     0.09  -0.10   0.31
    16  29     0.00  -0.02   0.01    -0.01   0.00   0.01     0.00   0.00   0.01
    17   1    -0.08  -0.07   0.04     0.07  -0.07   0.16     0.00  -0.02   0.05
    18   1     0.02   0.02  -0.12     0.13   0.10  -0.07     0.03   0.02  -0.03
    19   1    -0.19  -0.12  -0.16    -0.13  -0.07  -0.13    -0.06  -0.03  -0.05
    20   6    -0.09  -0.05  -0.08     0.03   0.00  -0.02    -0.01  -0.01  -0.01
    21   6    -0.08  -0.06   0.05     0.04  -0.08   0.15     0.00  -0.02   0.04
    22   1     0.13   0.13   0.10    -0.09   0.32   0.20    -0.02   0.10   0.06
    23   6     0.07   0.04   0.01    -0.03   0.11   0.06    -0.01   0.03   0.02
    24   1     0.17  -0.04  -0.15    -0.09   0.21  -0.02    -0.01   0.05  -0.02
    25   8     0.01   0.05  -0.08     0.00   0.05  -0.03     0.01   0.01  -0.01
    26   6    -0.01   0.03   0.07     0.02  -0.13  -0.07     0.00  -0.03  -0.02
    27   1    -0.07  -0.04  -0.15     0.09   0.06  -0.09     0.01   0.01  -0.04
    28   7    -0.05   0.04  -0.05    -0.04  -0.05   0.02     0.00  -0.02   0.01
    29   6     0.05   0.05   0.05     0.06  -0.09  -0.11     0.02  -0.02  -0.03
    30   8     0.06  -0.04   0.05     0.01   0.07  -0.02     0.00   0.02  -0.01
    31   1    -0.08  -0.09  -0.15    -0.18   0.34   0.22    -0.03   0.10   0.06
    32   1     0.14   0.13   0.07    -0.05   0.06  -0.21     0.00   0.03  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.09  -0.08   0.05     0.03   0.02  -0.04    -0.06  -0.08   0.16
    35   1     0.01  -0.04   0.14    -0.01   0.01   0.04     0.05  -0.01  -0.17
    36   8    -0.01   0.06  -0.10    -0.01  -0.01   0.01     0.00   0.04  -0.03
    37   1     0.09  -0.11  -0.17    -0.06  -0.09  -0.05     0.16   0.36   0.22
    38   1    -0.01  -0.04   0.12    -0.07  -0.01  -0.17    -0.02   0.01  -0.05
    39   1    -0.04   0.07  -0.15    -0.09  -0.14   0.30    -0.02  -0.03   0.05
    40   1    -0.06  -0.08  -0.05    -0.13   0.26   0.02     0.01   0.04   0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    519.2263               542.4203               555.0920
 Red. masses --      3.5563                 4.3487                 2.8316
 Frc consts  --      0.5649                 0.7538                 0.5141
 IR Inten    --     16.3017                 3.5364                27.1962
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03   0.01     0.00   0.03   0.04    -0.06   0.04  -0.06
     2   6     0.08  -0.02   0.04     0.06  -0.01   0.01     0.02  -0.03   0.04
     3   6     0.12  -0.05  -0.03     0.09  -0.04  -0.02     0.05  -0.01  -0.02
     4   1     0.07  -0.01  -0.06     0.07  -0.02  -0.03     0.04   0.01  -0.03
     5   1     0.09  -0.02  -0.07     0.08  -0.03  -0.03     0.01   0.04  -0.05
     6   1     0.19  -0.08  -0.07     0.12  -0.06  -0.04     0.14  -0.03  -0.05
     7   6    -0.01   0.02   0.02    -0.01   0.01   0.01     0.01   0.02   0.02
     8   1    -0.08  -0.04  -0.09    -0.06  -0.05  -0.06    -0.01   0.01  -0.04
     9   1    -0.04   0.09   0.07    -0.04   0.03   0.03     0.02   0.09   0.06
    10   1    -0.07   0.10   0.05    -0.05   0.07   0.06    -0.02   0.05  -0.03
    11   6     0.00   0.03  -0.04     0.01   0.04  -0.02     0.01  -0.07  -0.04
    12   8    -0.01   0.07  -0.07    -0.02   0.06  -0.09     0.06  -0.04   0.06
    13   7    -0.17  -0.11   0.17    -0.17  -0.14   0.17    -0.07   0.13  -0.06
    14   1    -0.35  -0.24   0.22    -0.24  -0.19   0.19    -0.23  -0.13  -0.01
    15   1    -0.25  -0.06   0.01    -0.28  -0.11   0.11     0.02   0.17  -0.34
    16  29     0.04   0.00   0.00     0.00   0.03  -0.03    -0.01   0.00   0.00
    17   1     0.11   0.01  -0.03    -0.10  -0.01   0.01     0.08   0.00  -0.05
    18   1     0.06   0.01   0.05    -0.08  -0.02  -0.04     0.04  -0.01   0.04
    19   1     0.16   0.07   0.07    -0.14  -0.07  -0.05     0.15   0.03   0.06
    20   6     0.10   0.05   0.03    -0.10  -0.05  -0.03     0.06   0.02   0.02
    21   6     0.07   0.02  -0.03    -0.07  -0.01   0.01     0.03   0.03  -0.04
    22   1    -0.04  -0.08  -0.07     0.05   0.04   0.04     0.02  -0.11  -0.08
    23   6    -0.01  -0.02  -0.02     0.01   0.01   0.01     0.01  -0.03  -0.02
    24   1    -0.07   0.04   0.08     0.07  -0.05  -0.07    -0.02  -0.01   0.04
    25   8    -0.03  -0.02   0.02     0.01   0.03  -0.03    -0.01   0.06  -0.08
    26   6    -0.01  -0.03  -0.01     0.01   0.03   0.04    -0.06  -0.04   0.07
    27   1     0.08   0.02   0.07    -0.09  -0.03  -0.04     0.02  -0.04   0.06
    28   7    -0.15   0.10  -0.14     0.19  -0.16   0.19    -0.08  -0.13   0.06
    29   6     0.00  -0.03   0.03    -0.01   0.05  -0.02     0.01   0.08   0.05
    30   8    -0.01  -0.06   0.05     0.02   0.07  -0.09     0.07   0.05  -0.06
    31   1    -0.05  -0.03   0.02     0.05  -0.07  -0.11    -0.05  -0.24  -0.27
    32   1    -0.06  -0.09  -0.06     0.06   0.08   0.08    -0.02  -0.06   0.03
    33  17     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    34   1     0.11  -0.02   0.04     0.08  -0.01   0.01     0.07   0.00   0.05
    35   1    -0.03   0.07  -0.04    -0.03   0.04   0.02    -0.07   0.13  -0.15
    36   8    -0.03   0.03  -0.02    -0.01   0.03  -0.03     0.00  -0.06   0.08
    37   1    -0.05   0.04  -0.02    -0.04  -0.07  -0.10    -0.05   0.23   0.25
    38   1    -0.02  -0.06   0.02     0.03   0.04   0.03    -0.07  -0.14   0.16
    39   1    -0.21   0.04   0.00     0.32  -0.12   0.13     0.00  -0.19   0.28
    40   1    -0.34   0.23  -0.17     0.31  -0.22   0.21    -0.23   0.09   0.04
                     34                     35                     36
                      A                      A                      A
 Frequencies --    567.3886               604.1998               609.9379
 Red. masses --      3.0114                 1.9544                 2.1112
 Frc consts  --      0.5712                 0.4204                 0.4628
 IR Inten    --     64.4137                 5.5807               153.3302
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07  -0.06   0.06     0.02   0.02  -0.05     0.02   0.01  -0.03
     2   6    -0.05   0.02  -0.03     0.07   0.09  -0.05     0.05   0.08  -0.05
     3   6    -0.08   0.03   0.02     0.04  -0.02  -0.01     0.03  -0.01  -0.01
     4   1    -0.07   0.00   0.04    -0.01  -0.06   0.02    -0.02  -0.05   0.02
     5   1    -0.04  -0.02   0.06     0.13  -0.13  -0.02     0.11  -0.12  -0.01
     6   1    -0.17   0.04   0.05    -0.07  -0.01   0.02    -0.08   0.00   0.03
     7   6    -0.01  -0.02  -0.02     0.00   0.02   0.02     0.00   0.02   0.01
     8   1     0.04   0.02   0.05    -0.04  -0.04   0.02    -0.03  -0.03   0.02
     9   1     0.00  -0.09  -0.06    -0.04  -0.06  -0.03    -0.04  -0.07  -0.04
    10   1     0.03  -0.07  -0.01    -0.03   0.08   0.16    -0.02   0.06   0.13
    11   6    -0.02   0.07   0.04    -0.04  -0.02  -0.01    -0.04  -0.01  -0.01
    12   8    -0.07   0.05  -0.07     0.00  -0.06   0.09    -0.01  -0.05   0.07
    13   7     0.13  -0.11   0.05    -0.04  -0.08  -0.05    -0.02  -0.06  -0.02
    14   1     0.25   0.11   0.01     0.18   0.35  -0.13     0.12   0.23  -0.07
    15   1     0.10  -0.14   0.27    -0.22  -0.14   0.44    -0.13  -0.10   0.30
    16  29     0.00   0.00   0.02     0.01   0.00   0.00     0.00   0.02   0.00
    17   1     0.10   0.00  -0.04     0.07  -0.08   0.03    -0.07   0.12  -0.07
    18   1     0.06   0.00   0.04    -0.01   0.05  -0.02     0.04  -0.08   0.04
    19   1     0.16   0.04   0.06    -0.06   0.00  -0.02     0.14   0.01   0.05
    20   6     0.08   0.03   0.02     0.03   0.02   0.01    -0.02  -0.01  -0.01
    21   6     0.04   0.02  -0.03     0.06  -0.07   0.04    -0.08   0.12  -0.07
    22   1     0.01  -0.09  -0.07    -0.03   0.05   0.03     0.05  -0.11  -0.07
    23   6     0.01  -0.02  -0.02     0.00  -0.02  -0.01     0.00   0.02   0.01
    24   1    -0.03   0.01   0.05    -0.03   0.03  -0.02     0.04  -0.05   0.04
    25   8     0.00   0.06  -0.07    -0.03   0.00   0.00     0.05   0.01  -0.03
    26   6    -0.06  -0.06   0.06     0.01  -0.02   0.04    -0.04   0.01  -0.05
    27   1     0.03  -0.03   0.05     0.10   0.11   0.02    -0.15  -0.18  -0.02
    28   7    -0.11  -0.11   0.03    -0.04   0.05   0.03     0.00  -0.08  -0.02
    29   6     0.01   0.07   0.04    -0.03   0.02   0.01     0.06  -0.02  -0.01
    30   8     0.06   0.04  -0.06     0.00   0.05  -0.07     0.02  -0.07   0.09
    31   1    -0.05  -0.23  -0.26     0.03  -0.19  -0.15    -0.10   0.32   0.23
    32   1    -0.03  -0.06   0.00    -0.02  -0.05  -0.13     0.02   0.07   0.20
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.11  -0.01  -0.04     0.08   0.10  -0.04     0.05   0.08  -0.04
    35   1     0.08  -0.15   0.15     0.05   0.03  -0.05     0.05   0.02  -0.03
    36   8     0.00   0.07  -0.08    -0.04   0.00   0.00    -0.03   0.00  -0.01
    37   1     0.06  -0.24  -0.26     0.02   0.20   0.15     0.05   0.21   0.15
    38   1    -0.09  -0.16   0.15     0.04  -0.03   0.05    -0.09   0.02  -0.05
    39   1    -0.09  -0.16   0.22    -0.16   0.12  -0.27     0.12  -0.16   0.31
    40   1    -0.25   0.10   0.01     0.12  -0.23   0.05    -0.12   0.24  -0.03
                     37                     38                     39
                      A                      A                      A
 Frequencies --    625.3456               638.7257               683.3896
 Red. masses --      1.5251                 1.3819                 2.0440
 Frc consts  --      0.3514                 0.3322                 0.5624
 IR Inten    --     25.4851                21.0134                42.9316
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01  -0.01     0.02   0.00   0.03     0.02  -0.05  -0.10
     2   6    -0.02  -0.06   0.04     0.00   0.02  -0.02     0.02   0.04  -0.02
     3   6     0.02  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     4   1     0.04   0.03  -0.03    -0.01  -0.01   0.01    -0.04  -0.02   0.02
     5   1    -0.05   0.08  -0.02     0.01  -0.02   0.01     0.05  -0.07  -0.01
     6   1     0.13  -0.03  -0.04    -0.05   0.01   0.02    -0.07   0.00   0.01
     7   6     0.00   0.01   0.01     0.00  -0.01  -0.01     0.01   0.03   0.02
     8   1     0.01   0.03  -0.02    -0.01  -0.02   0.00     0.01   0.03   0.04
     9   1     0.02   0.10   0.07    -0.01  -0.05  -0.03     0.01   0.00   0.00
    10   1     0.00  -0.01  -0.09     0.00  -0.01   0.03     0.01   0.02   0.03
    11   6     0.05   0.03   0.01    -0.01  -0.01   0.00    -0.05  -0.04  -0.06
    12   8     0.03   0.01  -0.02    -0.02   0.01  -0.01     0.02  -0.02   0.08
    13   7    -0.07   0.00  -0.08     0.03   0.01   0.05     0.04  -0.01   0.05
    14   1     0.14   0.26  -0.14    -0.09  -0.20   0.09    -0.16  -0.08   0.10
    15   1    -0.17  -0.04   0.23     0.10   0.05  -0.19     0.15  -0.01  -0.07
    16  29     0.01   0.00   0.00     0.00  -0.01  -0.01    -0.01   0.00   0.00
    17   1     0.02   0.02  -0.03     0.03   0.00  -0.04     0.01  -0.05   0.00
    18   1     0.03  -0.02   0.02     0.02  -0.01   0.02    -0.04   0.02  -0.02
    19   1     0.08   0.02   0.03     0.08   0.02   0.03    -0.06  -0.01  -0.01
    20   6     0.02   0.01   0.00     0.02   0.01   0.00    -0.01   0.00   0.00
    21   6    -0.01   0.03  -0.02     0.00   0.02  -0.02     0.02  -0.03   0.01
    22   1     0.01  -0.06  -0.04     0.02  -0.07  -0.05     0.01  -0.01  -0.01
    23   6     0.00   0.00  -0.01     0.00  -0.01  -0.02     0.01  -0.02  -0.02
    24   1     0.00  -0.02   0.02     0.01  -0.03   0.01     0.01  -0.03  -0.04
    25   8     0.02   0.00  -0.03     0.01  -0.01  -0.05    -0.03  -0.07  -0.03
    26   6    -0.03  -0.01   0.00    -0.03   0.00   0.04     0.02   0.04   0.09
    27   1    -0.02  -0.05   0.01    -0.01  -0.03   0.02     0.04   0.06   0.01
    28   7    -0.06   0.00   0.05    -0.06   0.02   0.08     0.05   0.01  -0.05
    29   6     0.03  -0.01  -0.01     0.02  -0.02   0.00    -0.04   0.03   0.06
    30   8     0.02   0.00   0.01     0.03   0.02  -0.02     0.02   0.02  -0.08
    31   1    -0.14   0.26   0.19    -0.25   0.43   0.34    -0.26   0.38   0.36
    32   1     0.00   0.00   0.05     0.00  -0.01   0.04     0.01  -0.02  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.04   0.05    -0.02   0.00  -0.02     0.02   0.05   0.00
    35   1    -0.06  -0.02   0.02     0.02   0.01   0.02     0.05   0.01  -0.15
    36   8     0.03   0.00   0.06    -0.01  -0.01  -0.03    -0.03   0.07   0.03
    37   1    -0.25  -0.50  -0.35     0.17   0.31   0.22    -0.26  -0.38  -0.33
    38   1    -0.04   0.01  -0.01    -0.02   0.02   0.02     0.04  -0.01   0.14
    39   1    -0.15   0.06  -0.18    -0.18   0.12  -0.31     0.18  -0.02   0.11
    40   1     0.12  -0.20   0.08     0.17  -0.34   0.11    -0.19   0.12  -0.09
                     40                     41                     42
                      A                      A                      A
 Frequencies --    696.1471               776.2669               781.5592
 Red. masses --      2.1172                 3.5888                 3.6684
 Frc consts  --      0.6045                 1.2742                 1.3202
 IR Inten    --    301.2886                35.8420               197.5765
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05   0.09    -0.03  -0.04   0.01     0.04   0.04  -0.02
     2   6    -0.02  -0.04   0.02     0.03   0.06  -0.05    -0.04  -0.07   0.05
     3   6     0.00   0.00   0.00     0.04  -0.01  -0.01    -0.04   0.01   0.02
     4   1     0.04   0.03  -0.02     0.02  -0.06   0.02    -0.02   0.07  -0.03
     5   1    -0.06   0.08   0.01     0.13  -0.12   0.01    -0.15   0.14  -0.01
     6   1     0.08  -0.01  -0.02    -0.10   0.00   0.03     0.11   0.00  -0.03
     7   6    -0.01  -0.02  -0.02     0.01   0.03   0.02    -0.01  -0.04  -0.02
     8   1    -0.01  -0.02  -0.04    -0.02  -0.02   0.06     0.02   0.02  -0.07
     9   1     0.00   0.01   0.01    -0.03  -0.08  -0.05     0.04   0.09   0.06
    10   1    -0.01  -0.02  -0.05     0.00   0.06   0.16     0.00  -0.07  -0.19
    11   6     0.05   0.05   0.06    -0.06  -0.16   0.04     0.07   0.18  -0.05
    12   8    -0.01   0.01  -0.08    -0.10   0.10  -0.02     0.13  -0.13   0.04
    13   7    -0.04   0.00  -0.08    -0.04   0.04  -0.03     0.05  -0.05   0.04
    14   1     0.21   0.18  -0.14    -0.02   0.03  -0.03     0.00  -0.06   0.06
    15   1    -0.18  -0.02   0.18     0.01   0.04  -0.04     0.00  -0.04   0.03
    16  29     0.00   0.00   0.01     0.01   0.00   0.00     0.00   0.01  -0.01
    17   1     0.01  -0.05   0.01    -0.02  -0.05   0.07    -0.02  -0.04   0.05
    18   1    -0.04   0.02  -0.02     0.02   0.07  -0.02     0.02   0.06  -0.02
    19   1    -0.07  -0.01  -0.02    -0.11   0.00  -0.04    -0.09   0.00  -0.03
    20   6     0.00   0.00   0.00     0.04   0.01   0.02     0.03   0.01   0.01
    21   6     0.02  -0.04   0.02     0.04  -0.07   0.05     0.03  -0.06   0.04
    22   1     0.00   0.01   0.00    -0.04   0.09   0.06    -0.03   0.07   0.05
    23   6     0.01  -0.02  -0.02     0.01  -0.04  -0.02     0.01  -0.03  -0.02
    24   1     0.01  -0.02  -0.04    -0.02   0.02  -0.07    -0.02   0.02  -0.05
    25   8    -0.02  -0.07  -0.03     0.14   0.02  -0.04     0.12   0.02  -0.03
    26   6     0.02   0.05   0.08    -0.04   0.04  -0.02    -0.04   0.03  -0.02
    27   1     0.05   0.07   0.01     0.15   0.15  -0.01     0.12   0.11   0.00
    28   7     0.05   0.00  -0.08    -0.05  -0.06   0.03    -0.04  -0.04   0.04
    29   6    -0.05   0.05   0.06    -0.07   0.19  -0.04    -0.06   0.15  -0.04
    30   8     0.01   0.01  -0.08    -0.13  -0.12   0.03    -0.11  -0.10   0.03
    31   1    -0.21   0.32   0.30     0.44   0.36   0.10     0.37   0.29   0.07
    32   1     0.01  -0.02  -0.04     0.01  -0.07  -0.19     0.01  -0.05  -0.15
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01  -0.05   0.01    -0.02   0.04  -0.06     0.03  -0.04   0.07
    35   1    -0.05  -0.03   0.15    -0.03   0.03  -0.05     0.04  -0.03   0.05
    36   8     0.03  -0.07  -0.02     0.11  -0.02   0.03    -0.14   0.03  -0.03
    37   1     0.20   0.31   0.28     0.36  -0.29  -0.06    -0.46   0.34   0.06
    38   1     0.03  -0.03   0.15    -0.04  -0.05   0.06    -0.03  -0.03   0.04
    39   1     0.21  -0.06   0.19     0.00  -0.05   0.04    -0.02  -0.03   0.01
    40   1    -0.23   0.21  -0.12     0.00  -0.05   0.04     0.01  -0.06   0.05
                     43                     44                     45
                      A                      A                      A
 Frequencies --    852.5537               853.7406               928.2505
 Red. masses --      3.1436                 3.1317                 2.4632
 Frc consts  --      1.3462                 1.3449                 1.2505
 IR Inten    --      3.9933                10.7736                 2.1848
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.13  -0.10    -0.05  -0.11  -0.09     0.04   0.00  -0.09
     2   6    -0.04   0.01  -0.08    -0.03   0.01  -0.07     0.04   0.00   0.03
     3   6     0.06  -0.04  -0.03     0.06  -0.03  -0.03    -0.04   0.03   0.02
     4   1     0.12  -0.11   0.02     0.11  -0.10   0.02    -0.13   0.07   0.00
     5   1     0.12  -0.10   0.01     0.11  -0.09   0.01    -0.02   0.01  -0.03
     6   1    -0.05   0.01   0.03    -0.05   0.01   0.03     0.00  -0.01  -0.02
     7   6    -0.01   0.10   0.12    -0.01   0.09   0.11     0.01  -0.05  -0.03
     8   1     0.07   0.19   0.25     0.06   0.17   0.22    -0.01  -0.03  -0.15
     9   1     0.06   0.08   0.10     0.05   0.07   0.09     0.01   0.10   0.07
    10   1     0.05   0.02   0.06     0.05   0.02   0.05    -0.03  -0.02  -0.13
    11   6     0.06   0.14   0.11     0.05   0.12   0.09     0.00   0.04   0.06
    12   8    -0.01  -0.03  -0.03    -0.01  -0.03  -0.03    -0.04   0.00   0.01
    13   7    -0.01   0.02   0.00    -0.01   0.02   0.01    -0.01   0.00   0.00
    14   1    -0.16   0.08   0.03    -0.14   0.05   0.04    -0.15   0.05   0.03
    15   1     0.25  -0.02  -0.03     0.22  -0.01  -0.04    -0.03   0.00   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02  -0.06   0.03     0.03   0.06  -0.03     0.26  -0.19  -0.19
    18   1     0.10   0.10  -0.01    -0.12  -0.12   0.01    -0.26  -0.14  -0.02
    19   1    -0.05   0.00  -0.03     0.05   0.00   0.03    -0.01   0.01   0.04
    20   6     0.06   0.03   0.03    -0.06  -0.04  -0.03    -0.07  -0.06  -0.05
    21   6    -0.03  -0.01   0.07     0.04   0.01  -0.08     0.08   0.00  -0.06
    22   1     0.06  -0.06  -0.09    -0.06   0.07   0.10     0.02  -0.20  -0.15
    23   6     0.00  -0.08  -0.11     0.00   0.10   0.13     0.01   0.09   0.06
    24   1     0.07  -0.16  -0.23    -0.08   0.18   0.26    -0.03   0.07   0.32
    25   8     0.00   0.04   0.02     0.00  -0.04  -0.02     0.03   0.05   0.00
    26   6    -0.06   0.11   0.09     0.07  -0.12  -0.10     0.08   0.00   0.17
    27   1     0.11   0.09  -0.01    -0.12  -0.10   0.01    -0.05  -0.02   0.07
    28   7    -0.01  -0.02   0.00     0.01   0.02   0.01    -0.02  -0.01  -0.01
    29   6     0.05  -0.12  -0.10    -0.06   0.13   0.11     0.00  -0.07  -0.13
    30   8    -0.01   0.03   0.03     0.01  -0.03  -0.04    -0.09   0.01  -0.01
    31   1     0.04  -0.04  -0.05    -0.04   0.05   0.05     0.26   0.11  -0.03
    32   1     0.05  -0.02  -0.05    -0.05   0.02   0.06    -0.07   0.02   0.26
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.06  -0.04    -0.02   0.05  -0.03     0.12   0.10   0.09
    35   1    -0.23  -0.32   0.06    -0.21  -0.28   0.05     0.03  -0.01  -0.08
    36   8    -0.01  -0.04  -0.02    -0.01  -0.03  -0.02     0.02  -0.02   0.00
    37   1     0.03   0.05   0.05     0.02   0.04   0.04     0.13  -0.06   0.02
    38   1    -0.20   0.28  -0.04     0.24  -0.31   0.05     0.05   0.01   0.16
    39   1     0.23   0.01   0.02    -0.26  -0.01  -0.04    -0.03   0.01  -0.06
    40   1    -0.13  -0.07  -0.03     0.15   0.06   0.04    -0.31  -0.08  -0.06
                     46                     47                     48
                      A                      A                      A
 Frequencies --    931.7142               975.6581               976.5960
 Red. masses --      2.4715                 1.1829                 1.1875
 Frc consts  --      1.2641                 0.6635                 0.6673
 IR Inten    --      7.9772                 1.5358                 1.2648
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.01   0.17     0.00   0.00   0.01     0.02   0.01  -0.04
     2   6    -0.08   0.00  -0.06     0.01   0.00   0.00    -0.02   0.01   0.02
     3   6     0.07  -0.07  -0.04     0.00   0.01  -0.01     0.02  -0.02   0.07
     4   1     0.27  -0.13  -0.01     0.04  -0.04   0.02    -0.27   0.24  -0.10
     5   1     0.04   0.00   0.07     0.02  -0.01   0.03    -0.08   0.06  -0.18
     6   1     0.02   0.01   0.03    -0.07   0.04   0.03     0.37  -0.24  -0.18
     7   6    -0.02   0.10   0.05     0.01  -0.01   0.01    -0.04   0.05  -0.04
     8   1     0.02   0.08   0.33    -0.01  -0.02  -0.07     0.07   0.10   0.38
     9   1    -0.02  -0.21  -0.15    -0.01   0.06   0.05     0.08  -0.31  -0.30
    10   1     0.06   0.03   0.27    -0.02   0.02  -0.02     0.12  -0.13   0.08
    11   6     0.00  -0.07  -0.13     0.00   0.00   0.00     0.00   0.01   0.02
    12   8     0.09   0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.01
    13   7     0.03   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1     0.29  -0.07  -0.06     0.02   0.00   0.00    -0.08   0.01   0.02
    15   1     0.03   0.00  -0.05     0.00   0.00  -0.01     0.01  -0.01   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.13  -0.10  -0.10    -0.19  -0.24  -0.22    -0.04  -0.04  -0.04
    18   1    -0.13  -0.07  -0.01     0.26   0.25  -0.08     0.05   0.05  -0.01
    19   1    -0.01   0.00   0.02    -0.36  -0.24  -0.20    -0.07  -0.04  -0.04
    20   6    -0.03  -0.03  -0.02    -0.02  -0.02   0.07     0.00   0.00   0.01
    21   6     0.04   0.00  -0.03     0.02   0.01   0.02     0.00   0.00   0.00
    22   1     0.01  -0.10  -0.08    -0.06  -0.30  -0.31    -0.01  -0.05  -0.06
    23   6     0.01   0.05   0.03     0.04   0.05  -0.04     0.01   0.01  -0.01
    24   1    -0.01   0.03   0.17    -0.08   0.09   0.38    -0.01   0.01   0.07
    25   8     0.02   0.02   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    26   6     0.04   0.00   0.09    -0.02   0.02  -0.04     0.00   0.00  -0.01
    27   1    -0.02   0.00   0.03     0.09   0.08  -0.18     0.01   0.01  -0.03
    28   7    -0.01   0.00  -0.01     0.00  -0.01   0.00     0.00   0.00   0.00
    29   6     0.00  -0.03  -0.06     0.00   0.01   0.02     0.00   0.00   0.00
    30   8    -0.04   0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    31   1     0.13   0.05  -0.02    -0.05  -0.02   0.01    -0.01   0.00   0.00
    32   1    -0.04   0.01   0.13    -0.11  -0.13   0.08    -0.02  -0.02   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.25  -0.21  -0.19    -0.03   0.05   0.04     0.20  -0.24  -0.20
    35   1    -0.05   0.02   0.16    -0.01  -0.01   0.01     0.06   0.03  -0.05
    36   8    -0.03   0.05   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    37   1    -0.26   0.11  -0.04    -0.01   0.00   0.00     0.05  -0.02   0.01
    38   1     0.02   0.01   0.08    -0.07   0.03  -0.04    -0.01   0.00  -0.01
    39   1    -0.01   0.00  -0.02    -0.01  -0.01   0.02    -0.01   0.00   0.00
    40   1    -0.14  -0.03  -0.03     0.07   0.01   0.02     0.01   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1005.7664              1008.0593              1010.0782
 Red. masses --      1.8399                 1.5350                 1.6389
 Frc consts  --      1.0966                 0.9191                 0.9852
 IR Inten    --     15.4242                 2.7440                 1.9865
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.11  -0.06     0.02   0.05  -0.04    -0.02  -0.05   0.00
     2   6    -0.06  -0.05  -0.05    -0.01  -0.04  -0.04     0.09  -0.04  -0.03
     3   6    -0.04  -0.08  -0.04    -0.05  -0.04  -0.02    -0.11   0.02   0.02
     4   1     0.42  -0.10  -0.05     0.25  -0.03  -0.04     0.01   0.11  -0.04
     5   1    -0.31   0.30   0.12    -0.26   0.23   0.07    -0.28   0.23   0.02
     6   1     0.14   0.11   0.06     0.11   0.07   0.03     0.09   0.05  -0.01
     7   6     0.00   0.04   0.06     0.02   0.03   0.04     0.09   0.05   0.01
     8   1     0.00   0.03   0.05    -0.03  -0.04  -0.01    -0.13  -0.23  -0.15
     9   1    -0.01   0.06   0.07    -0.05   0.01   0.04    -0.17  -0.08  -0.02
    10   1    -0.01   0.05   0.06    -0.02   0.10   0.14    -0.06   0.29   0.46
    11   6    -0.01  -0.01   0.02    -0.01   0.00   0.01     0.01   0.01   0.00
    12   8    -0.04   0.00   0.02    -0.02   0.00   0.01     0.01   0.00  -0.01
    13   7     0.06  -0.03   0.01     0.03  -0.02   0.01    -0.02   0.01   0.00
    14   1    -0.07  -0.06   0.04    -0.04  -0.02   0.02    -0.01   0.05  -0.01
    15   1    -0.15  -0.01   0.06    -0.06  -0.01   0.03     0.09  -0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05   0.03   0.05    -0.13  -0.12  -0.12     0.07   0.11   0.08
    18   1     0.33   0.08   0.05    -0.28   0.00  -0.07    -0.09  -0.09   0.01
    19   1     0.11  -0.09  -0.05    -0.15   0.10   0.04     0.02  -0.01   0.02
    20   6    -0.04   0.06   0.03     0.10  -0.04  -0.01    -0.06  -0.03  -0.02
    21   6    -0.04   0.04   0.04    -0.02  -0.06  -0.05     0.07   0.02   0.01
    22   1    -0.02  -0.03  -0.06     0.12  -0.01   0.03    -0.11   0.06   0.03
    23   6     0.01  -0.03  -0.05    -0.06   0.05   0.05     0.06  -0.02   0.01
    24   1    -0.02   0.00  -0.02     0.09  -0.13  -0.07    -0.09   0.15   0.11
    25   8     0.01   0.01  -0.01    -0.01  -0.01   0.00    -0.01   0.00   0.01
    26   6     0.03  -0.08   0.04    -0.01   0.03  -0.04    -0.03   0.06  -0.01
    27   1    -0.26  -0.25  -0.11     0.38   0.35   0.11    -0.10  -0.08   0.01
    28   7     0.04   0.03   0.00    -0.02  -0.02   0.00    -0.03  -0.01   0.00
    29   6    -0.01   0.00  -0.01     0.00   0.00   0.02     0.01  -0.01   0.00
    30   8    -0.03   0.00  -0.01     0.02   0.00   0.01     0.02   0.00   0.01
    31   1     0.08   0.04  -0.01    -0.05  -0.03   0.01    -0.05  -0.02   0.01
    32   1    -0.01  -0.07  -0.10     0.03   0.21   0.35    -0.02  -0.16  -0.29
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06  -0.01  -0.04     0.08  -0.05  -0.06     0.15  -0.17  -0.13
    35   1     0.08   0.18  -0.13     0.04   0.08  -0.07    -0.06  -0.10   0.04
    36   8     0.02  -0.02   0.01     0.01  -0.01   0.01     0.00   0.00   0.00
    37   1     0.12  -0.06   0.02     0.06  -0.03   0.01    -0.03   0.02  -0.01
    38   1     0.06  -0.13   0.08    -0.02   0.05  -0.06    -0.06   0.11  -0.05
    39   1    -0.11   0.01  -0.05     0.03  -0.02   0.02     0.10   0.00   0.02
    40   1    -0.07   0.04  -0.03     0.05  -0.01   0.02     0.01  -0.04   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1011.6265              1104.2604              1109.2888
 Red. masses --      1.9984                 2.7586                 2.6601
 Frc consts  --      1.2049                 1.9819                 1.9286
 IR Inten    --      2.7465               168.4915                25.8557
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.08  -0.03     0.17  -0.07   0.02     0.22  -0.09   0.03
     2   6    -0.08   0.01   0.00    -0.02  -0.02   0.03    -0.03  -0.03   0.04
     3   6     0.05  -0.05  -0.03    -0.01  -0.01  -0.03    -0.01  -0.01  -0.04
     4   1     0.19  -0.12   0.00     0.13  -0.09   0.01     0.15  -0.12   0.02
     5   1     0.04  -0.02   0.04    -0.03   0.02   0.07    -0.01   0.01   0.09
     6   1     0.01   0.01   0.03    -0.08   0.07   0.05    -0.12   0.09   0.06
     7   6    -0.06  -0.02   0.02    -0.01   0.02  -0.01    -0.01   0.02  -0.01
     8   1     0.09   0.18   0.13     0.00   0.01   0.08    -0.01   0.00   0.09
     9   1     0.11   0.08   0.05     0.00  -0.07  -0.06    -0.01  -0.10  -0.09
    10   1     0.04  -0.18  -0.30     0.03  -0.03   0.04     0.04  -0.03   0.07
    11   6    -0.01  -0.01   0.01     0.00   0.01   0.01     0.01   0.01   0.02
    12   8    -0.03   0.00   0.01     0.00  -0.01   0.01     0.00  -0.01   0.00
    13   7     0.04  -0.02   0.01    -0.11   0.07  -0.01    -0.14   0.09  -0.02
    14   1    -0.02  -0.05   0.02    -0.07   0.14  -0.04    -0.12   0.17  -0.04
    15   1    -0.12   0.00   0.03     0.04   0.05  -0.02     0.04   0.06  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.13   0.08    -0.26   0.16   0.03     0.23  -0.14  -0.02
    18   1    -0.29  -0.16  -0.02     0.18   0.13  -0.01    -0.11  -0.10   0.02
    19   1    -0.04   0.03   0.04    -0.10  -0.09  -0.07     0.10   0.07   0.05
    20   6    -0.06  -0.07  -0.05    -0.01   0.02   0.04     0.01  -0.01  -0.03
    21   6     0.11   0.01  -0.01    -0.03   0.03  -0.04     0.02  -0.03   0.04
    22   1    -0.14   0.09   0.06    -0.01   0.09   0.09     0.02  -0.08  -0.08
    23   6     0.07  -0.02   0.03    -0.01  -0.02   0.01     0.00   0.02  -0.01
    24   1    -0.12   0.21   0.17     0.00   0.00  -0.09     0.01  -0.02   0.07
    25   8    -0.02  -0.01   0.01    -0.03  -0.02   0.02     0.02   0.01  -0.01
    26   6    -0.06   0.12  -0.04     0.22   0.09  -0.02    -0.16  -0.07   0.02
    27   1     0.00   0.03   0.07    -0.03  -0.02  -0.10    -0.01  -0.01   0.07
    28   7    -0.06  -0.03   0.01    -0.14  -0.09   0.01     0.10   0.07  -0.01
    29   6     0.02  -0.01   0.02     0.00  -0.01  -0.02     0.00   0.01   0.01
    30   8     0.04   0.00   0.02     0.00   0.01  -0.01     0.00  -0.01   0.00
    31   1    -0.12  -0.06   0.01     0.06   0.02   0.02    -0.04  -0.01  -0.01
    32   1    -0.03  -0.19  -0.36     0.04   0.04  -0.05    -0.03  -0.02   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.07   0.11   0.07    -0.18  -0.12  -0.03    -0.25  -0.18  -0.04
    35   1     0.09   0.16  -0.09     0.39   0.01  -0.01     0.50   0.01  -0.02
    36   8     0.01  -0.01   0.01    -0.03   0.02  -0.01    -0.03   0.02  -0.02
    37   1     0.08  -0.04   0.01     0.05  -0.02  -0.01     0.06  -0.02  -0.01
    38   1    -0.12   0.22  -0.12     0.53   0.00   0.03    -0.40  -0.01  -0.01
    39   1     0.17  -0.01   0.05     0.08  -0.06   0.03    -0.03   0.04   0.00
    40   1     0.04  -0.08   0.03    -0.12  -0.19   0.02     0.14   0.14  -0.01
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1151.7583              1154.2301              1157.6223
 Red. masses --      1.8441                 1.9836                 1.4642
 Frc consts  --      1.4413                 1.5570                 1.1561
 IR Inten    --    132.8697                33.2062               227.8054
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.00   0.02    -0.08   0.00  -0.03    -0.05  -0.01  -0.01
     2   6     0.06  -0.01  -0.09    -0.08   0.05   0.10    -0.04   0.10   0.04
     3   6    -0.04   0.01   0.02     0.05  -0.03  -0.02     0.01  -0.07   0.00
     4   1    -0.05   0.08  -0.03     0.11  -0.08   0.01     0.17   0.00  -0.05
     5   1    -0.11   0.08  -0.03     0.07  -0.05   0.04    -0.12   0.11   0.01
     6   1     0.03   0.00  -0.01     0.04  -0.01   0.01     0.21  -0.02  -0.01
     7   6    -0.04  -0.01   0.06     0.05   0.00  -0.08     0.01  -0.03  -0.04
     8   1     0.07   0.16   0.07    -0.08  -0.19  -0.11    -0.02  -0.06  -0.11
     9   1     0.12   0.14   0.13    -0.14  -0.15  -0.15    -0.04  -0.02  -0.03
    10   1     0.01  -0.11  -0.22    -0.03   0.13   0.23    -0.03   0.03  -0.02
    11   6    -0.01  -0.04  -0.02     0.01   0.04   0.02     0.01   0.01   0.01
    12   8     0.00   0.00   0.01    -0.01   0.00  -0.01     0.00   0.00   0.00
    13   7    -0.05   0.01   0.02     0.04  -0.02  -0.01    -0.03  -0.02   0.02
    14   1     0.29  -0.04  -0.06    -0.20   0.06   0.04     0.21   0.10  -0.04
    15   1     0.02   0.03  -0.12     0.13  -0.05   0.07     0.42  -0.06  -0.12
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.27   0.04   0.13     0.10   0.18   0.16     0.17  -0.20  -0.07
    18   1    -0.09  -0.09   0.02    -0.16  -0.05  -0.03     0.13  -0.03   0.06
    19   1    -0.01  -0.02   0.01    -0.15  -0.03  -0.01     0.20   0.02   0.01
    20   6    -0.05  -0.02  -0.02    -0.04  -0.06  -0.01    -0.01   0.06  -0.01
    21   6     0.08   0.04   0.11     0.07   0.09   0.09     0.00  -0.08   0.00
    22   1     0.15  -0.16  -0.16     0.12  -0.10  -0.11     0.02  -0.04  -0.03
    23   6    -0.05   0.01  -0.08    -0.04  -0.01  -0.08    -0.01   0.03   0.01
    24   1     0.10  -0.19  -0.11     0.07  -0.15  -0.14     0.01  -0.02   0.06
    25   8    -0.02  -0.02   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    26   6     0.09   0.01  -0.03     0.09   0.00  -0.02    -0.01   0.01  -0.01
    27   1    -0.10  -0.08   0.03     0.03   0.03   0.03    -0.15  -0.14  -0.01
    28   7    -0.05  -0.02  -0.01    -0.01  -0.02   0.01    -0.06   0.01  -0.02
    29   6    -0.01   0.04   0.02    -0.01   0.03   0.02     0.00   0.01   0.00
    30   8     0.01   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.04   0.01   0.00     0.03   0.00   0.00     0.00   0.00   0.00
    32   1     0.01   0.13   0.26     0.03   0.09   0.13    -0.03   0.02   0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.25   0.02  -0.08    -0.24   0.06   0.13     0.07   0.23   0.12
    35   1    -0.20  -0.10   0.07     0.26   0.13  -0.09     0.17   0.04  -0.02
    36   8    -0.01   0.01   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    37   1     0.03   0.00   0.00    -0.03   0.00   0.00    -0.01   0.00   0.00
    38   1    -0.25   0.12  -0.08    -0.25   0.10  -0.07     0.09   0.02  -0.02
    39   1    -0.10  -0.06   0.10    -0.36  -0.07  -0.04     0.39   0.03   0.15
    40   1     0.26   0.06   0.05    -0.03   0.09   0.01     0.31  -0.07   0.05
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1168.5135              1220.4560              1230.9448
 Red. masses --      1.4211                 1.4364                 1.4224
 Frc consts  --      1.1433                 1.2606                 1.2699
 IR Inten    --     19.6013                85.2999                30.9278
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.02    -0.01   0.04  -0.06    -0.01   0.04  -0.04
     2   6     0.01   0.09  -0.02    -0.01  -0.08   0.03     0.00  -0.06   0.02
     3   6    -0.01  -0.06   0.01     0.01   0.05  -0.02     0.00   0.04  -0.02
     4   1     0.13   0.04  -0.07    -0.07  -0.06   0.06    -0.04  -0.06   0.04
     5   1    -0.18   0.15  -0.01     0.13  -0.10   0.02     0.09  -0.06   0.03
     6   1     0.21  -0.01  -0.01    -0.18   0.03   0.01    -0.16   0.04   0.02
     7   6    -0.02  -0.03   0.00     0.01   0.03  -0.01     0.00   0.02  -0.01
     8   1     0.03   0.05  -0.05    -0.02  -0.04   0.06    -0.01  -0.01   0.07
     9   1     0.04   0.06   0.05    -0.03  -0.06  -0.06     0.00  -0.05  -0.05
    10   1    -0.02  -0.05  -0.16     0.03   0.02   0.11     0.03  -0.01   0.06
    11   6     0.00  -0.02  -0.01     0.01   0.03   0.02     0.00   0.03   0.01
    12   8     0.00   0.00   0.00    -0.02  -0.01   0.01    -0.02   0.00   0.01
    13   7    -0.06   0.00   0.02    -0.03  -0.03   0.04    -0.04  -0.02   0.04
    14   1     0.29   0.09  -0.07     0.48  -0.06  -0.07     0.45  -0.01  -0.08
    15   1     0.38  -0.04  -0.15     0.14   0.00  -0.19     0.22  -0.02  -0.18
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.21   0.17   0.03    -0.02   0.12   0.02    -0.05  -0.14  -0.03
    18   1    -0.10   0.05  -0.06    -0.06   0.05  -0.05     0.05  -0.07   0.05
    19   1    -0.18  -0.01  -0.01    -0.16  -0.03  -0.02     0.19   0.06   0.04
    20   6     0.02  -0.05   0.01     0.01  -0.04   0.02     0.00   0.05  -0.03
    21   6    -0.02   0.07  -0.03    -0.01   0.07  -0.02    -0.01  -0.07   0.02
    22   1    -0.05   0.08   0.07    -0.02   0.05   0.05     0.00  -0.05  -0.05
    23   6     0.02  -0.03   0.01     0.01  -0.02   0.01     0.01   0.02   0.00
    24   1    -0.04   0.07  -0.03    -0.02   0.03  -0.05     0.00   0.00   0.09
    25   8     0.01   0.01   0.00     0.00   0.01   0.00    -0.01  -0.01   0.01
    26   6    -0.01  -0.02   0.03     0.00  -0.04   0.05     0.01   0.05  -0.05
    27   1     0.16   0.14   0.00     0.11   0.08  -0.02    -0.10  -0.08   0.03
    28   7     0.06   0.00   0.02    -0.03   0.03  -0.04     0.04  -0.04   0.04
    29   6     0.00  -0.02  -0.01     0.01  -0.03  -0.02     0.00   0.03   0.01
    30   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.02   0.00   0.01
    31   1     0.00   0.01   0.00     0.06   0.04  -0.01    -0.04  -0.02   0.01
    32   1     0.02  -0.05  -0.17     0.03  -0.01  -0.09    -0.04  -0.02   0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.20   0.22   0.05    -0.02  -0.13  -0.02     0.04  -0.10  -0.01
    35   1     0.08  -0.07   0.07    -0.05   0.23  -0.24    -0.02   0.18  -0.18
    36   8    -0.01   0.01   0.00     0.00  -0.01   0.01     0.01  -0.01   0.00
    37   1     0.00   0.00   0.00     0.06  -0.03   0.01     0.04  -0.02   0.01
    38   1    -0.05  -0.09   0.09    -0.05  -0.22   0.21     0.02   0.22  -0.19
    39   1    -0.32  -0.02  -0.13     0.11  -0.02   0.17    -0.26  -0.01  -0.20
    40   1    -0.25   0.08  -0.05     0.44   0.06   0.06    -0.48  -0.01  -0.07
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1249.1493              1250.8554              1263.5320
 Red. masses --      1.8869                 1.8383                 1.5859
 Frc consts  --      1.7347                 1.6946                 1.4918
 IR Inten    --     23.3338                65.4090                49.0980
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.00     0.04  -0.01  -0.01     0.00  -0.02   0.00
     2   6     0.11  -0.02   0.07    -0.11   0.01  -0.07     0.02   0.01   0.02
     3   6    -0.04   0.01  -0.07     0.05   0.00   0.06    -0.01  -0.01  -0.01
     4   1     0.14  -0.12   0.02    -0.16   0.11  -0.01     0.05  -0.02   0.00
     5   1    -0.04   0.05   0.14     0.07  -0.07  -0.15    -0.03   0.03   0.03
     6   1    -0.17   0.19   0.10     0.14  -0.19  -0.10     0.01   0.03   0.02
     7   6    -0.06   0.02  -0.03     0.06  -0.02   0.04    -0.01   0.01  -0.02
     8   1     0.04   0.10   0.20    -0.03  -0.10  -0.20     0.00   0.00   0.03
     9   1     0.11  -0.13  -0.16    -0.11   0.14   0.17     0.01  -0.05  -0.06
    10   1     0.09  -0.16  -0.06    -0.09   0.16   0.06     0.02  -0.03   0.01
    11   6    -0.02   0.02  -0.03     0.02  -0.01   0.03     0.01  -0.01   0.01
    12   8    -0.03   0.01   0.01     0.02  -0.01  -0.01     0.01   0.00   0.00
    13   7     0.00  -0.02   0.00    -0.01   0.01   0.01     0.01   0.01   0.00
    14   1    -0.10   0.08   0.01     0.21  -0.06  -0.03    -0.01  -0.04   0.01
    15   1     0.18  -0.06   0.02    -0.08   0.04  -0.06    -0.11   0.02   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.18   0.03  -0.05     0.17  -0.01  -0.08     0.09  -0.24  -0.26
    18   1     0.13   0.11  -0.01     0.15   0.11   0.00     0.18   0.08   0.02
    19   1    -0.16  -0.18  -0.11    -0.13  -0.18  -0.11     0.02  -0.11  -0.07
    20   6    -0.04  -0.02   0.06    -0.04  -0.01   0.06    -0.03   0.03   0.04
    21   6     0.11   0.03  -0.06     0.11   0.01  -0.07     0.05  -0.03  -0.09
    22   1     0.10   0.11   0.15     0.10   0.13   0.17     0.03   0.20   0.24
    23   6    -0.06  -0.02   0.03    -0.06  -0.02   0.03    -0.03  -0.04   0.06
    24   1     0.04  -0.10  -0.20     0.04  -0.09  -0.19    -0.02   0.01  -0.12
    25   8     0.06   0.03   0.00     0.06   0.02   0.00    -0.09  -0.04   0.00
    26   6    -0.04  -0.02  -0.01    -0.04  -0.01  -0.01     0.00   0.07   0.02
    27   1    -0.04  -0.05  -0.14    -0.06  -0.06  -0.14    -0.09  -0.08  -0.12
    28   7     0.00   0.02   0.01     0.01   0.01   0.01     0.02  -0.02  -0.01
    29   6    -0.02  -0.02   0.03    -0.02  -0.01   0.03     0.03   0.02  -0.04
    30   8    -0.03  -0.01  -0.01    -0.02  -0.01  -0.01     0.06   0.01   0.02
    31   1    -0.26  -0.11   0.00    -0.24  -0.11   0.00     0.39   0.17  -0.01
    32   1     0.08   0.15   0.07     0.08   0.15   0.06     0.09   0.09  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.19  -0.02   0.07    -0.17  -0.02  -0.09     0.02   0.06   0.07
    35   1     0.03  -0.07   0.10    -0.01   0.11  -0.13    -0.10  -0.03   0.00
    36   8     0.06  -0.02   0.00    -0.05   0.02   0.00    -0.02   0.01   0.00
    37   1    -0.23   0.10  -0.01     0.23  -0.10   0.01     0.06  -0.03   0.00
    38   1     0.06   0.10  -0.13     0.02   0.12  -0.13    -0.41   0.03   0.10
    39   1     0.19   0.07  -0.04     0.09   0.05  -0.06    -0.36  -0.09   0.02
    40   1    -0.16  -0.09  -0.02    -0.20  -0.06  -0.03     0.16   0.16   0.02
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1267.1230              1286.7087              1290.4204
 Red. masses --      1.5961                 1.5586                 1.4936
 Frc consts  --      1.5099                 1.5204                 1.4653
 IR Inten    --    125.5157                96.0612                72.8645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.06   0.02    -0.05   0.05   0.02    -0.07   0.06   0.03
     2   6    -0.04  -0.03  -0.08     0.02  -0.03  -0.01     0.03  -0.03  -0.02
     3   6     0.02   0.03   0.03     0.00   0.02  -0.01     0.00   0.03  -0.01
     4   1    -0.15   0.07   0.01    -0.03  -0.02   0.02    -0.03  -0.02   0.02
     5   1     0.08  -0.07  -0.10     0.03  -0.02   0.00     0.04  -0.02   0.00
     6   1    -0.02  -0.09  -0.05    -0.09   0.02   0.01    -0.10   0.03   0.01
     7   6     0.02  -0.03   0.06    -0.01  -0.01   0.01    -0.02  -0.01   0.02
     8   1     0.02   0.02  -0.10     0.02   0.04   0.03     0.03   0.06   0.03
     9   1    -0.03   0.18   0.21     0.02   0.05   0.05     0.03   0.07   0.06
    10   1    -0.08   0.07  -0.06    -0.01  -0.02  -0.03    -0.01  -0.02  -0.05
    11   6    -0.03   0.03  -0.04     0.01  -0.02   0.01     0.01  -0.02   0.01
    12   8    -0.07   0.01   0.03     0.05   0.00  -0.02     0.05   0.00  -0.02
    13   7    -0.02  -0.02   0.00     0.00  -0.02  -0.01     0.01  -0.03  -0.02
    14   1    -0.16   0.15   0.01    -0.16   0.12   0.01    -0.29   0.16   0.03
    15   1     0.33  -0.08   0.02     0.28  -0.08   0.04     0.33  -0.10   0.07
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.05  -0.05     0.14   0.11   0.09    -0.11  -0.09  -0.08
    18   1     0.03   0.02   0.00    -0.03   0.02  -0.02     0.02  -0.02   0.01
    19   1     0.00  -0.02  -0.01    -0.10  -0.03  -0.02     0.08   0.03   0.01
    20   6     0.00   0.01   0.01     0.00  -0.03   0.01     0.00   0.02  -0.01
    21   6     0.01  -0.01  -0.02     0.02   0.03   0.01    -0.02  -0.02  -0.01
    22   1     0.00   0.04   0.05     0.02  -0.04  -0.04    -0.02   0.04   0.04
    23   6     0.00  -0.01   0.01    -0.01   0.01  -0.01     0.01  -0.01   0.01
    24   1     0.00   0.01  -0.02     0.03  -0.04  -0.04    -0.02   0.04   0.03
    25   8    -0.03  -0.01   0.00    -0.09  -0.03  -0.01     0.06   0.02   0.01
    26   6     0.00   0.01   0.00    -0.06  -0.06  -0.02     0.05   0.05   0.02
    27   1    -0.01  -0.01  -0.02     0.04   0.02  -0.01    -0.03  -0.02   0.00
    28   7     0.00   0.00   0.00     0.00   0.03   0.02    -0.01  -0.02  -0.02
    29   6     0.01   0.01  -0.01     0.02   0.03  -0.02    -0.01  -0.02   0.01
    30   8     0.02   0.00   0.01     0.06   0.00   0.02    -0.05   0.00  -0.02
    31   1     0.12   0.05   0.00     0.48   0.22  -0.02    -0.34  -0.15   0.02
    32   1     0.02   0.01  -0.01    -0.01   0.02   0.03     0.01  -0.01  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.07  -0.24  -0.24     0.12  -0.10  -0.08     0.15  -0.14  -0.12
    35   1     0.41   0.04   0.10     0.19   0.08   0.03     0.28   0.08   0.07
    36   8     0.11  -0.04   0.00    -0.07   0.02   0.01    -0.07   0.02   0.01
    37   1    -0.48   0.21  -0.02     0.36  -0.16   0.02     0.40  -0.18   0.03
    38   1    -0.09  -0.01   0.03     0.21  -0.05  -0.07    -0.20   0.02   0.07
    39   1    -0.07  -0.02   0.01     0.31   0.11  -0.06    -0.24  -0.09   0.06
    40   1     0.05   0.03   0.01    -0.23  -0.14  -0.03     0.23   0.12   0.03
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1348.0676              1348.6960              1411.9865
 Red. masses --      1.6190                 1.6108                 1.2844
 Frc consts  --      1.7335                 1.7264                 1.5088
 IR Inten    --      8.9841                 2.8798                11.1777
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.07  -0.02     0.08   0.10  -0.03     0.00   0.00   0.00
     2   6    -0.05  -0.04   0.01    -0.08  -0.06   0.01    -0.01   0.00   0.00
     3   6     0.02   0.01   0.00     0.03   0.01   0.00     0.00   0.00   0.00
     4   1    -0.05  -0.02   0.02    -0.07  -0.03   0.04     0.01  -0.01   0.00
     5   1     0.03  -0.02  -0.01     0.05  -0.02  -0.01     0.01  -0.01   0.00
     6   1    -0.03  -0.03  -0.02    -0.05  -0.05  -0.02     0.00   0.00   0.00
     7   6     0.02   0.02  -0.02     0.03   0.03  -0.02     0.00   0.00   0.00
     8   1    -0.03  -0.07   0.03    -0.05  -0.10   0.04     0.00   0.00  -0.01
     9   1    -0.08  -0.05  -0.05    -0.11  -0.07  -0.06     0.00   0.00   0.00
    10   1     0.01   0.04   0.07     0.01   0.07   0.10     0.00   0.00   0.00
    11   6    -0.02  -0.02  -0.04    -0.03  -0.03  -0.05     0.00   0.00   0.00
    12   8     0.00   0.00   0.01     0.00   0.01   0.01     0.00   0.00   0.00
    13   7    -0.02  -0.01   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
    14   1    -0.05   0.09   0.00    -0.10   0.13   0.00     0.00  -0.01   0.00
    15   1     0.15  -0.03  -0.02     0.21  -0.05  -0.03    -0.02   0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04  -0.23  -0.22    -0.03   0.15   0.15     0.76   0.21   0.25
    18   1    -0.07   0.02  -0.03     0.05  -0.02   0.02     0.11   0.17  -0.07
    19   1    -0.04   0.05   0.02     0.03  -0.03  -0.02    -0.05  -0.03   0.03
    20   6     0.03  -0.01  -0.01    -0.02   0.01   0.00     0.00  -0.04   0.05
    21   6    -0.08   0.06  -0.01     0.05  -0.04   0.01    -0.11  -0.04  -0.06
    22   1    -0.12   0.07   0.07     0.08  -0.05  -0.05    -0.09   0.01  -0.03
    23   6     0.03  -0.03   0.03    -0.02   0.02  -0.02     0.03   0.01   0.00
    24   1    -0.05   0.10  -0.04     0.03  -0.07   0.03    -0.03   0.07   0.07
    25   8     0.01   0.01  -0.02    -0.01   0.00   0.01     0.00  -0.01   0.01
    26   6     0.09  -0.10   0.03    -0.06   0.07  -0.02    -0.01   0.03   0.02
    27   1     0.04   0.02   0.02    -0.03  -0.01  -0.01     0.16   0.13  -0.07
    28   7    -0.02   0.02   0.00     0.01  -0.01   0.00     0.01  -0.02  -0.02
    29   6    -0.03   0.02   0.05     0.02  -0.02  -0.04     0.00   0.02  -0.01
    30   8     0.00   0.00  -0.01     0.00   0.00   0.01     0.00   0.00   0.00
    31   1     0.09   0.04  -0.02    -0.06  -0.03   0.01    -0.07  -0.04   0.01
    32   1     0.02  -0.06  -0.11    -0.01   0.04   0.07    -0.04  -0.06   0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.15   0.14     0.06   0.21   0.20     0.04  -0.02  -0.02
    35   1    -0.19  -0.29   0.26    -0.26  -0.43   0.40     0.02  -0.02   0.02
    36   8     0.00   0.00   0.01     0.01  -0.01   0.02     0.00   0.00   0.00
    37   1     0.07  -0.03   0.02     0.10  -0.04   0.02     0.00   0.00   0.00
    38   1    -0.31   0.43  -0.37     0.20  -0.29   0.26     0.18   0.19  -0.13
    39   1     0.19   0.04   0.04    -0.13  -0.03  -0.02    -0.21  -0.07  -0.01
    40   1    -0.05  -0.11  -0.01     0.04   0.08   0.01     0.10   0.10   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1415.6007              1420.7165              1422.5617
 Red. masses --      1.3059                 1.4131                 1.3995
 Frc consts  --      1.5419                 1.6805                 1.6687
 IR Inten    --      8.3830                13.3006                19.7428
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03  -0.02     0.00   0.00   0.00    -0.03  -0.03   0.04
     2   6    -0.11   0.06   0.06     0.00   0.00   0.00    -0.04  -0.11  -0.08
     3   6     0.00   0.03  -0.06     0.00   0.00   0.00     0.00   0.04   0.02
     4   1     0.13  -0.17   0.07     0.00   0.00   0.00    -0.03  -0.03   0.05
     5   1     0.16  -0.13   0.10     0.00   0.00   0.00     0.04  -0.04  -0.09
     6   1    -0.03   0.05  -0.03     0.00   0.00   0.00    -0.05  -0.10  -0.07
     7   6     0.03  -0.02   0.01     0.00   0.00   0.00     0.00   0.04  -0.03
     8   1    -0.02  -0.07  -0.10     0.00   0.00   0.00     0.00  -0.01   0.21
     9   1    -0.09  -0.02   0.03     0.00   0.00   0.00    -0.02   0.05  -0.01
    10   1    -0.05   0.05  -0.09     0.00   0.00   0.00     0.04   0.02   0.19
    11   6     0.00  -0.02   0.01     0.00   0.00   0.00     0.03  -0.05   0.06
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    13   7     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.02   0.00
    14   1     0.10  -0.09   0.01     0.00   0.00   0.00     0.00  -0.06   0.01
    15   1    -0.21   0.06   0.01     0.00   0.00   0.00    -0.10   0.03   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.02  -0.02    -0.32   0.56   0.41    -0.01   0.01   0.01
    18   1    -0.01  -0.01   0.00     0.05   0.01   0.04     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.06  -0.10  -0.07     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.03   0.03     0.00   0.00   0.00
    21   6     0.01   0.00   0.00     0.02  -0.11  -0.09     0.00   0.00   0.00
    22   1     0.01   0.00   0.00     0.01   0.06  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01   0.04  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00  -0.01    -0.01   0.00   0.23     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.03  -0.03   0.04     0.00   0.00   0.00
    27   1    -0.01  -0.01   0.01    -0.01  -0.02  -0.11     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.03  -0.04   0.05     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    31   1     0.01   0.00   0.00     0.19   0.09  -0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.05   0.00   0.20     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.72  -0.29  -0.29     0.00  -0.01  -0.01     0.43   0.54   0.35
    35   1     0.11  -0.19   0.14    -0.01   0.00   0.00     0.37   0.15  -0.07
    36   8     0.00   0.01  -0.01     0.00   0.00   0.00    -0.01   0.02  -0.03
    37   1    -0.06   0.03  -0.01     0.00   0.00   0.00    -0.22   0.11  -0.04
    38   1     0.00   0.00   0.00    -0.40   0.16  -0.08    -0.01   0.00   0.00
    39   1     0.01   0.00   0.00     0.08   0.02   0.04     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.00  -0.06   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1438.2178              1440.6487              1464.4147
 Red. masses --      1.4162                 1.4085                 1.2654
 Frc consts  --      1.7259                 1.7223                 1.5988
 IR Inten    --     15.6905                71.3838                14.3231
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.00   0.04    -0.06  -0.01  -0.05     0.00   0.00   0.00
     2   6    -0.03   0.01   0.02     0.03  -0.01  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00  -0.01     0.00   0.00   0.01    -0.01   0.00   0.00
     4   1    -0.01  -0.04   0.02     0.01   0.04  -0.02     0.03  -0.01   0.01
     5   1     0.02  -0.01   0.06    -0.02   0.01  -0.06     0.01  -0.02   0.00
     6   1     0.01   0.01   0.00    -0.01  -0.01   0.00     0.02  -0.01  -0.01
     7   6     0.01  -0.01  -0.01    -0.01   0.01   0.01     0.00   0.00   0.00
     8   1     0.00  -0.02   0.01     0.00   0.02  -0.01    -0.01  -0.01  -0.01
     9   1    -0.04   0.02   0.02     0.04  -0.02  -0.02     0.00  -0.01  -0.01
    10   1    -0.02   0.02   0.00     0.02  -0.02   0.00     0.00  -0.01  -0.01
    11   6     0.03  -0.05   0.05    -0.04   0.05  -0.06     0.00   0.00   0.00
    12   8    -0.01   0.01   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    13   7     0.00  -0.02  -0.03     0.00   0.03   0.04     0.00   0.00   0.00
    14   1    -0.19   0.13   0.00     0.23  -0.15   0.00     0.00   0.00   0.00
    15   1     0.21  -0.07   0.01    -0.23   0.08  -0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.15   0.03   0.04     0.12   0.03   0.04    -0.09  -0.05  -0.05
    18   1     0.00   0.05  -0.02    -0.01   0.04  -0.02     0.45   0.12  -0.08
    19   1     0.01  -0.01   0.01     0.01  -0.01   0.01     0.40   0.15   0.26
    20   6     0.00  -0.01   0.01     0.00   0.00   0.01    -0.10  -0.06  -0.03
    21   6    -0.03  -0.01  -0.02    -0.03  -0.01  -0.01     0.02   0.03   0.02
    22   1    -0.05  -0.02  -0.02    -0.04  -0.02  -0.02    -0.01   0.25   0.16
    23   6     0.01   0.01   0.01     0.01   0.01   0.01     0.00  -0.05  -0.06
    24   1     0.00   0.02  -0.02     0.01   0.01  -0.02    -0.15   0.10   0.22
    25   8    -0.01  -0.03   0.03    -0.01  -0.02   0.03     0.00   0.00   0.00
    26   6     0.06   0.00  -0.05     0.05   0.00  -0.04     0.00  -0.01   0.00
    27   1     0.03   0.02  -0.06     0.02   0.01  -0.05     0.25   0.40   0.09
    28   7    -0.01   0.02   0.04    -0.01   0.02   0.03     0.00   0.01   0.00
    29   6     0.04   0.06  -0.06     0.03   0.05  -0.06     0.01   0.01  -0.01
    30   8    -0.01  -0.01   0.01    -0.01  -0.01   0.01     0.00   0.00   0.00
    31   1    -0.21  -0.11   0.03    -0.19  -0.10   0.03     0.00   0.00   0.00
    32   1    -0.02  -0.03  -0.01    -0.02  -0.02  -0.01     0.08   0.11   0.26
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.11  -0.05  -0.05    -0.11   0.05   0.04    -0.01   0.00   0.00
    35   1    -0.41   0.23  -0.23     0.45  -0.25   0.24     0.00   0.00   0.00
    36   8    -0.01   0.02  -0.03     0.01  -0.03   0.03     0.00   0.00   0.00
    37   1    -0.18   0.09  -0.03     0.20  -0.10   0.03     0.00   0.00   0.00
    38   1    -0.42  -0.26   0.22    -0.39  -0.24   0.20     0.00  -0.02   0.00
    39   1     0.22   0.09  -0.02     0.22   0.08  -0.02     0.05   0.01   0.01
    40   1    -0.21  -0.14  -0.01    -0.21  -0.13  -0.01    -0.02  -0.05   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1464.7636              1484.3160              1485.3645
 Red. masses --      1.2657                 1.2358                 1.2341
 Frc consts  --      1.6000                 1.6042                 1.6042
 IR Inten    --     14.4779                11.0304                11.0398
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
     2   6     0.03  -0.03  -0.02     0.00   0.00   0.00     0.01   0.02   0.02
     3   6    -0.11   0.06   0.03     0.00   0.00   0.00    -0.06   0.03   0.00
     4   1     0.45  -0.11   0.09    -0.01   0.00   0.00     0.26  -0.05   0.04
     5   1     0.27  -0.40  -0.08     0.00   0.01   0.00     0.17  -0.24   0.02
     6   1     0.41  -0.15  -0.24    -0.01   0.00   0.00     0.28  -0.02  -0.11
     7   6     0.00   0.05   0.06     0.00   0.00   0.00    -0.02  -0.07  -0.10
     8   1    -0.14  -0.11  -0.22    -0.01   0.00  -0.01     0.22   0.19   0.36
     9   1     0.01  -0.25  -0.15     0.00  -0.01  -0.01     0.10   0.44   0.24
    10   1     0.09  -0.11  -0.24     0.00   0.00  -0.01    -0.09   0.11   0.46
    11   6     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.03   0.05   0.00     0.00   0.00   0.00     0.02  -0.03   0.00
    15   1     0.05  -0.01  -0.02     0.00   0.00   0.00     0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00     0.09  -0.07  -0.03     0.00   0.00   0.00
    18   1    -0.02  -0.01   0.00    -0.26  -0.07   0.03    -0.01   0.00   0.00
    19   1    -0.02  -0.01  -0.01    -0.28  -0.03  -0.12    -0.01   0.00   0.00
    20   6     0.01   0.00   0.00     0.06   0.03   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.01   0.02     0.00   0.00   0.00
    22   1     0.00  -0.01  -0.01    -0.11   0.42   0.24     0.00   0.01   0.01
    23   6     0.00   0.00   0.00     0.02  -0.07  -0.10     0.00   0.00   0.00
    24   1     0.01  -0.01  -0.01    -0.23   0.18   0.35    -0.01   0.00   0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    27   1    -0.01  -0.02  -0.01    -0.17  -0.25   0.01     0.00  -0.01   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01  -0.01     0.09   0.10   0.46     0.00   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.11   0.05   0.05     0.00   0.00   0.00    -0.09  -0.07  -0.03
    35   1     0.00   0.02   0.00     0.00   0.00   0.00    -0.06  -0.07   0.05
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.02   0.00
    38   1     0.00   0.00   0.00     0.06  -0.07   0.05     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.03  -0.03   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1531.3999              1532.4187              1534.5240
 Red. masses --      1.0522                 1.0527                 1.9784
 Frc consts  --      1.4538                 1.4565                 2.7447
 IR Inten    --      1.4281                 0.8463               121.1794
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01   0.03  -0.04
     2   6     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.03   0.02     0.00  -0.01  -0.01
     4   1     0.00  -0.01   0.00     0.19   0.41  -0.30    -0.14   0.01  -0.01
     5   1     0.00   0.00   0.00     0.09  -0.20  -0.29     0.03  -0.01   0.18
     6   1     0.00  -0.01   0.00    -0.08   0.28   0.26     0.12   0.09   0.04
     7   6     0.00   0.00   0.00     0.02   0.02  -0.02    -0.01   0.00   0.01
     8   1     0.00   0.00   0.00    -0.17  -0.34   0.26    -0.01   0.01  -0.07
     9   1     0.00   0.00   0.00    -0.26   0.16   0.14     0.09   0.00  -0.02
    10   1     0.00   0.00   0.00     0.18  -0.20  -0.12     0.02  -0.03   0.04
    11   6     0.00   0.00   0.00     0.01  -0.02   0.02     0.05  -0.07   0.06
    12   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    14   1     0.00   0.00   0.00     0.01   0.00   0.00     0.04   0.01   0.00
    15   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.02   0.01  -0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.06  -0.04     0.00   0.00   0.00    -0.28   0.08   0.03
    18   1    -0.18   0.38  -0.27    -0.01   0.00   0.00    -0.28  -0.04   0.02
    19   1     0.05   0.26   0.25     0.00   0.00   0.00     0.25  -0.19  -0.09
    20   6     0.01  -0.03   0.02     0.00   0.00   0.00     0.00   0.02   0.02
    21   6     0.00   0.01   0.01     0.00   0.00   0.00     0.02   0.01   0.00
    22   1     0.26   0.19   0.17     0.01   0.00   0.00     0.19   0.01   0.03
    23   6    -0.02   0.02  -0.02     0.00   0.00   0.00    -0.02   0.00  -0.01
    24   1     0.19  -0.37   0.28     0.00   0.00   0.01    -0.03  -0.03   0.15
    25   8     0.00   0.01  -0.01     0.00   0.00   0.00    -0.04  -0.05   0.05
    26   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.03  -0.07   0.09
    27   1    -0.08  -0.18  -0.26     0.00   0.00  -0.01     0.07   0.03  -0.36
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
    29   6    -0.01  -0.02   0.01     0.00   0.00   0.00     0.10   0.15  -0.12
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.01
    31   1     0.03   0.02  -0.01     0.00   0.00   0.00    -0.25  -0.14   0.04
    32   1    -0.19  -0.23  -0.14     0.00   0.00   0.00     0.05   0.06  -0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.05  -0.04    -0.14  -0.04  -0.02
    35   1     0.00   0.00   0.00     0.01  -0.02   0.02     0.09  -0.12   0.11
    36   8     0.00   0.00   0.00     0.00   0.01  -0.01    -0.02   0.02  -0.02
    37   1     0.00   0.00   0.00    -0.03   0.02  -0.01    -0.12   0.07  -0.02
    38   1    -0.01  -0.03   0.02     0.00   0.00   0.00     0.18   0.26  -0.22
    39   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.06  -0.04   0.07
    40   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.11  -0.01   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1535.7865              1545.8951              1546.3805
 Red. masses --      1.9197                 1.0943                 1.1057
 Frc consts  --      2.6677                 1.5408                 1.5579
 IR Inten    --    137.3222                 9.2601                10.9676
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.07   0.09     0.00   0.00   0.00     0.00  -0.02   0.02
     2   6    -0.02   0.01   0.00     0.00   0.00   0.00     0.01  -0.01  -0.03
     3   6     0.00   0.02   0.02     0.00   0.00   0.00    -0.02  -0.01  -0.03
     4   1     0.29  -0.05   0.04     0.01   0.00   0.00    -0.31  -0.03   0.02
     5   1    -0.07   0.03  -0.38     0.00   0.00  -0.01     0.12  -0.07   0.50
     6   1    -0.26  -0.22  -0.10    -0.01   0.00   0.00     0.39   0.20   0.04
     7   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03   0.00   0.00
     8   1     0.03  -0.01   0.14     0.00   0.00   0.00     0.04  -0.05   0.30
     9   1    -0.18   0.00   0.02     0.01   0.00   0.00    -0.45  -0.05   0.05
    10   1    -0.06   0.07  -0.07     0.00   0.00   0.00    -0.10   0.11  -0.28
    11   6    -0.09   0.14  -0.12     0.00   0.00   0.00    -0.02   0.04  -0.04
    12   8     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.11  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.05   0.00
    15   1     0.05  -0.03   0.06     0.00   0.00   0.00     0.00  -0.01   0.04
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.13   0.04   0.01     0.00   0.08   0.04     0.00   0.00   0.00
    18   1    -0.13  -0.03   0.02     0.32  -0.05   0.04     0.00   0.00   0.00
    19   1     0.13  -0.10  -0.05    -0.39   0.18   0.03     0.00   0.00   0.00
    20   6     0.00   0.01   0.01     0.02   0.00  -0.03     0.00   0.00   0.00
    21   6     0.01   0.00   0.00    -0.01  -0.01  -0.03     0.00   0.00   0.00
    22   1     0.09   0.00   0.01     0.44  -0.04   0.05     0.01   0.00   0.00
    23   6    -0.01   0.00  -0.01    -0.03   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.01   0.07    -0.05  -0.05   0.30     0.00   0.00   0.01
    25   8    -0.02  -0.02   0.02    -0.01  -0.01   0.01     0.00   0.00   0.00
    26   6    -0.01  -0.03   0.04     0.00  -0.02   0.02     0.00   0.00   0.00
    27   1     0.04   0.02  -0.17    -0.12  -0.08   0.50     0.00   0.00   0.01
    28   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.04   0.07  -0.06     0.02   0.04  -0.03     0.00   0.00   0.00
    30   8     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.12  -0.07   0.02    -0.08  -0.04   0.01     0.00   0.00   0.00
    32   1     0.03   0.04  -0.04     0.11   0.13  -0.27     0.00   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.27   0.09   0.03     0.00   0.00   0.00     0.01   0.08   0.04
    35   1    -0.18   0.24  -0.23     0.00   0.00   0.00     0.03   0.07  -0.06
    36   8     0.04  -0.05   0.05     0.00   0.00   0.00     0.01  -0.01   0.01
    37   1     0.24  -0.13   0.05     0.00   0.00   0.00     0.08  -0.04   0.02
    38   1     0.09   0.12  -0.10    -0.04   0.07  -0.05     0.00   0.00   0.00
    39   1    -0.03  -0.02   0.03     0.00  -0.01   0.04     0.00   0.00   0.00
    40   1     0.06   0.00   0.00     0.00  -0.04   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1551.4635              1553.2790              1561.4347
 Red. masses --      1.0461                 1.0450                 1.1941
 Frc consts  --      1.4836                 1.4854                 1.7152
 IR Inten    --     15.1931                16.5883                 7.3024
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00  -0.01   0.01
     2   6     0.00   0.00   0.00    -0.01  -0.03   0.01    -0.01   0.00  -0.01
     3   6     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.11   0.31  -0.22    -0.04   0.05  -0.03
     5   1     0.00   0.00   0.00     0.11  -0.19  -0.15     0.04  -0.04   0.06
     6   1     0.00   0.00   0.00    -0.02   0.25   0.21     0.05   0.07   0.04
     7   6     0.00   0.00   0.00     0.01  -0.03   0.02    -0.01   0.00   0.00
     8   1     0.00   0.00   0.00     0.27   0.43  -0.13    -0.03  -0.02  -0.09
     9   1     0.00   0.00   0.00     0.00  -0.29  -0.17     0.12   0.02  -0.01
    10   1     0.00   0.00   0.00    -0.34   0.39  -0.03     0.05  -0.05   0.08
    11   6     0.00   0.00   0.00     0.00  -0.01   0.01    -0.01   0.01  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00  -0.02   0.00    -0.01   0.01   0.00
    15   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05   0.03   0.06     0.00   0.00   0.00     0.18  -0.08  -0.02
    18   1    -0.12   0.34  -0.24     0.00   0.00   0.00    -0.17  -0.19   0.13
    19   1     0.01   0.26   0.23     0.00   0.00   0.00     0.23  -0.28  -0.17
    20   6     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.02   0.02
    21   6     0.01  -0.03   0.01     0.00   0.00   0.00    -0.05   0.01   0.02
    22   1     0.05  -0.27  -0.17     0.00   0.00   0.00     0.46  -0.07   0.04
    23   6    -0.01  -0.03   0.02     0.00   0.00   0.00    -0.03  -0.02  -0.01
    24   1    -0.26   0.39  -0.10     0.00   0.00   0.00    -0.13   0.05   0.32
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.02
    26   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.02   0.03  -0.04
    27   1    -0.11  -0.20  -0.18     0.00   0.00   0.00     0.16   0.17  -0.22
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    29   6     0.00  -0.01   0.01     0.00   0.00   0.00    -0.04  -0.05   0.05
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    31   1     0.02   0.01   0.00     0.00   0.00   0.00     0.10   0.05  -0.02
    32   1     0.32   0.39  -0.04     0.00   0.00   0.00     0.18   0.20  -0.29
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.05   0.04   0.06     0.04   0.02   0.00
    35   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.02  -0.02
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.02  -0.01   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.04  -0.10   0.08
    39   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.03   0.01   0.00
    40   1     0.00  -0.02   0.00     0.00   0.00   0.00    -0.05  -0.04  -0.01
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1562.0367              1710.0831              1710.9302
 Red. masses --      1.2028                 1.0996                 1.1109
 Frc consts  --      1.7291                 1.8946                 1.9159
 IR Inten    --     21.6672               150.7221               121.8464
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.04    -0.01  -0.01   0.01    -0.01  -0.01   0.01
     2   6    -0.05  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.17   0.18  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.15  -0.16   0.21     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.21   0.29   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     7   6    -0.03   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.13  -0.07  -0.33     0.02   0.01   0.03     0.03   0.02   0.05
     9   1     0.46   0.09  -0.03    -0.02   0.00   0.01    -0.03   0.00   0.01
    10   1     0.19  -0.20   0.31    -0.01   0.02  -0.01    -0.02   0.02  -0.01
    11   6    -0.04   0.05  -0.05    -0.01   0.00   0.00    -0.03   0.00   0.01
    12   8     0.00  -0.01   0.01     0.01   0.00   0.00     0.02   0.00  -0.01
    13   7     0.00   0.00  -0.01     0.02  -0.03   0.02     0.03  -0.04   0.03
    14   1    -0.05   0.05   0.00    -0.05   0.36   0.00    -0.06   0.58  -0.01
    15   1     0.02  -0.01   0.00    -0.17   0.09  -0.33    -0.27   0.14  -0.52
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05   0.02   0.01    -0.01   0.01   0.01     0.01  -0.01   0.00
    18   1     0.04   0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.06   0.07   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.11   0.02  -0.01     0.03   0.00   0.01    -0.02   0.00   0.00
    23   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.03  -0.01  -0.08    -0.03   0.02   0.04     0.02  -0.01  -0.02
    25   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01   0.01     0.01  -0.01   0.01    -0.01   0.01  -0.01
    27   1    -0.04  -0.04   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.03  -0.05   0.03     0.02   0.03  -0.02
    29   6     0.01   0.02  -0.01     0.03   0.00   0.01    -0.02   0.00  -0.01
    30   8     0.00   0.00   0.00    -0.02   0.00  -0.01     0.01   0.00   0.01
    31   1    -0.03  -0.02   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
    32   1    -0.05  -0.05   0.07     0.02   0.03  -0.01    -0.01  -0.02   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.18   0.08   0.02     0.01   0.01   0.00     0.01   0.01   0.00
    35   1    -0.04   0.10  -0.08     0.02   0.01   0.00     0.03   0.01   0.00
    36   8     0.01  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.10  -0.06   0.02     0.00   0.00   0.00    -0.01   0.01   0.00
    38   1     0.01   0.03  -0.02    -0.02   0.01  -0.01     0.01  -0.01   0.00
    39   1    -0.01   0.00   0.00     0.25   0.19  -0.51    -0.15  -0.12   0.32
    40   1     0.02   0.01   0.00     0.07   0.58   0.05    -0.05  -0.37  -0.03
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1769.5470              1787.0916              3112.5369
 Red. masses --      7.9952                 8.8859                 1.0381
 Frc consts  --     14.7504                16.7204                 5.9253
 IR Inten    --   1576.6841               155.7266                28.0093
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03   0.05    -0.02  -0.03   0.05     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     5   1     0.00  -0.01  -0.02     0.00   0.00  -0.02     0.00   0.00   0.00
     6   1    -0.03   0.00   0.01    -0.03   0.00   0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
     9   1    -0.01  -0.02  -0.01    -0.01  -0.02  -0.01     0.00   0.00   0.00
    10   1    -0.02   0.02   0.00    -0.02   0.02   0.00     0.00   0.00   0.00
    11   6     0.40   0.01  -0.22     0.43   0.01  -0.23     0.00   0.00   0.00
    12   8    -0.23   0.00   0.13    -0.26   0.00   0.14     0.00   0.00   0.00
    13   7     0.01  -0.01   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.08   0.23   0.00    -0.08   0.19   0.00     0.00   0.00   0.00
    15   1    -0.11   0.06  -0.19    -0.10   0.04  -0.14     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06  -0.01  -0.02    -0.05   0.01   0.02     0.01   0.08  -0.11
    18   1     0.01  -0.01   0.00    -0.01   0.00   0.00    -0.02   0.08   0.13
    19   1    -0.03   0.00  -0.01     0.03   0.00   0.01     0.01   0.05  -0.07
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   6    -0.01   0.00   0.00     0.01   0.00   0.00     0.00  -0.01   0.01
    22   1    -0.01   0.02   0.01     0.01  -0.02  -0.01    -0.10  -0.37   0.49
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.05
    24   1     0.01  -0.01   0.00    -0.01   0.01   0.00     0.49   0.33   0.09
    25   8    -0.05  -0.01  -0.01     0.06   0.01   0.01     0.00   0.00   0.00
    26   6    -0.03   0.03  -0.05     0.02  -0.03   0.05     0.00   0.00   0.00
    27   1     0.00   0.00   0.02     0.00   0.00  -0.02     0.10  -0.08   0.01
    28   7     0.01   0.01   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    29   6     0.41  -0.02   0.22    -0.42   0.02  -0.23     0.00   0.00   0.00
    30   8    -0.24   0.01  -0.13     0.25  -0.01   0.13     0.00   0.00   0.00
    31   1     0.27   0.13  -0.03    -0.27  -0.13   0.02     0.00   0.00   0.00
    32   1    -0.02  -0.02  -0.01     0.02   0.02   0.00    -0.34   0.27  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06   0.02   0.02     0.05   0.01   0.02     0.00   0.00   0.00
    35   1    -0.02  -0.02   0.03    -0.02  -0.03   0.04     0.00   0.00   0.00
    36   8    -0.05   0.01   0.01    -0.06   0.01   0.01     0.00   0.00   0.00
    37   1     0.26  -0.12   0.03     0.28  -0.13   0.03     0.00   0.00   0.00
    38   1    -0.02   0.01  -0.02     0.02  -0.02   0.03     0.00   0.01   0.01
    39   1    -0.09  -0.07   0.19     0.08   0.05  -0.14     0.00   0.00   0.00
    40   1    -0.09  -0.24  -0.02     0.08   0.19   0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3112.9366              3119.3200              3120.4476
 Red. masses --      1.0382                 1.0698                 1.0580
 Frc consts  --      5.9276                 6.1328                 6.0700
 IR Inten    --     25.4114                20.8456                22.5533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00  -0.03   0.04
     3   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03  -0.01  -0.02
     4   1     0.01   0.09   0.13     0.00   0.00   0.00     0.04   0.29   0.42
     5   1    -0.10  -0.09   0.01     0.00   0.00   0.00    -0.33  -0.28   0.04
     6   1    -0.01   0.05  -0.07     0.00   0.00   0.00    -0.04   0.15  -0.20
     7   6     0.00  -0.02  -0.05     0.00   0.00   0.00     0.00   0.01   0.01
     8   1    -0.48   0.31   0.07     0.00   0.00   0.00     0.18  -0.11  -0.03
     9   1     0.10  -0.36   0.52     0.00   0.00   0.00    -0.02   0.06  -0.08
    10   1     0.34   0.28  -0.05     0.00   0.00   0.00    -0.12  -0.10   0.02
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.08  -0.50   0.62     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.04  -0.21  -0.32     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.03  -0.10   0.12     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02   0.01   0.02     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01   0.04  -0.05     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.01  -0.04   0.05     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.18   0.12   0.03     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.25   0.20  -0.03     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.12   0.09  -0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.09  -0.12     0.00   0.00   0.00    -0.06   0.38  -0.51
    35   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00  -0.01  -0.02     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3122.5155              3123.1950              3159.1126
 Red. masses --      1.0514                 1.0625                 1.0847
 Frc consts  --      6.0401                 6.1062                 6.3779
 IR Inten    --     25.3576                24.2312                 3.9899
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.04   0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.02   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.03  -0.25  -0.37     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.28   0.23  -0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.06  -0.22   0.29     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.03  -0.01   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.07   0.09     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.03  -0.02   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.05  -0.33   0.41     0.00   0.00   0.00     0.01   0.03  -0.04
    18   1    -0.06   0.30   0.47     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.07   0.25  -0.32     0.00   0.00   0.00     0.00  -0.02   0.02
    20   6    -0.03  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.01   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.02   0.08  -0.11     0.00   0.00   0.00     0.00  -0.01   0.02
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.02  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.05   0.06
    27   1     0.35  -0.29   0.05     0.00   0.00   0.00    -0.04   0.03  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01    -0.07   0.42  -0.57     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01   0.04   0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01  -0.04  -0.05     0.00   0.00   0.00    -0.07  -0.64  -0.76
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3165.3192              3175.7203              3176.9195
 Red. masses --      1.0846                 1.1026                 1.1026
 Frc consts  --      6.4024                 6.5519                 6.5566
 IR Inten    --      4.2398                42.3300                39.7223
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.06  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.05  -0.04   0.01     0.00   0.00   0.00     0.02   0.02   0.00
     6   1     0.00   0.02  -0.02     0.00   0.00   0.00    -0.01   0.03  -0.04
     7   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.06  -0.04
     8   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.60  -0.38  -0.10
     9   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.09  -0.37   0.55
    10   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.02  -0.01
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01   0.08  -0.10     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.01  -0.02   0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.09   0.38  -0.53     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.06  -0.06   0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.59   0.40   0.13     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.02  -0.01   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.07  -0.08   0.02     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.03   0.04     0.00   0.00   0.00     0.01  -0.08   0.11
    35   1    -0.11   0.66   0.73     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3183.5283              3183.7830              3190.3904
 Red. masses --      1.1024                 1.1025                 1.1015
 Frc consts  --      6.5829                 6.5841                 6.6056
 IR Inten    --     35.8981                36.3542                37.4654
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05  -0.06  -0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.03   0.37   0.55     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.56   0.46  -0.09     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00  -0.06   0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.04   0.03   0.01     0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.01  -0.01   0.02     0.00   0.00  -0.01
    10   1     0.00   0.00   0.00    -0.07  -0.06   0.01     0.02   0.01   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.04   0.06
    18   1     0.05  -0.35  -0.55     0.00   0.00   0.00     0.01  -0.05  -0.08
    19   1     0.00   0.06  -0.05     0.00   0.00   0.00     0.01   0.06  -0.07
    20   6    -0.05   0.06   0.04     0.00   0.00   0.00    -0.01   0.00   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.03  -0.04     0.00   0.00   0.00    -0.07  -0.22   0.30
    23   6     0.01  -0.01   0.00     0.00   0.00   0.00    -0.07   0.05  -0.03
    24   1    -0.03  -0.02  -0.01     0.00   0.00   0.00     0.19   0.15   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.57  -0.45   0.09     0.00   0.00   0.00     0.05  -0.04   0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.08   0.06  -0.01     0.00   0.00   0.00     0.68  -0.54   0.07
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.04   0.05     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00  -0.03  -0.03     0.00   0.00   0.00     0.00   0.01   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3190.6811              3208.9285              3209.1775
 Red. masses --      1.1016                 1.1011                 1.1011
 Frc consts  --      6.6073                 6.6803                 6.6812
 IR Inten    --     36.3925                31.2401                31.6791
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
     3   6    -0.01   0.00  -0.01     0.01   0.05  -0.08     0.00   0.00   0.00
     4   1     0.01   0.05   0.07     0.02   0.16   0.21     0.00   0.00   0.00
     5   1     0.05   0.04  -0.01    -0.27  -0.21   0.02     0.00   0.00   0.00
     6   1     0.01  -0.05   0.07     0.16  -0.52   0.69     0.00   0.00   0.00
     7   6    -0.07  -0.05   0.03     0.00   0.01   0.00     0.00   0.00   0.00
     8   1     0.25  -0.18  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.06   0.18  -0.26     0.01  -0.03   0.04     0.00   0.00   0.00
    10   1     0.67   0.56  -0.08    -0.05  -0.04   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.07   0.09
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.15   0.22
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16  -0.55   0.67
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.05  -0.08
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    22   1     0.00   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.03   0.04
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    24   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.27  -0.21   0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.02   0.01   0.00     0.00   0.00   0.00     0.05  -0.04   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.04  -0.05     0.01  -0.07   0.09     0.00   0.00   0.00
    35   1     0.00  -0.01  -0.01     0.00   0.01   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3600.1444              3606.1447              3674.8215
 Red. masses --      1.0554                 1.0548                 1.0906
 Frc consts  --      8.0595                 8.0815                 8.6773
 IR Inten    --     33.6212                47.8878                37.3806
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.01   0.00     0.00  -0.06   0.02    -0.01  -0.01  -0.02
    14   1    -0.01  -0.01  -0.06    -0.11  -0.05  -0.49     0.06   0.02   0.28
    15   1     0.01   0.08   0.02     0.14   0.82   0.18     0.03   0.17   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.06  -0.01     0.00  -0.01   0.00    -0.02   0.03   0.07
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    39   1     0.15  -0.81  -0.27    -0.02   0.09   0.03     0.08  -0.42  -0.12
    40   1    -0.10   0.00   0.47     0.01   0.00  -0.04     0.15   0.02  -0.81
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3677.4916              3874.7237              3875.4490
 Red. masses --      1.0906                 1.0654                 1.0654
 Frc consts  --      8.6902                 9.4238                 9.4273
 IR Inten    --    125.3350               164.7802               363.3360
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02  -0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.17   0.06   0.79     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.08   0.45   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01   0.03  -0.05
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.05  -0.11   0.15     0.24  -0.54   0.78
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01  -0.03   0.05     0.00   0.01  -0.01
    37   1     0.00   0.00   0.00     0.24   0.51  -0.80    -0.05  -0.10   0.16
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.03   0.14   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.06  -0.01   0.29     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2471.70077********************
           X            1.00000  -0.00007  -0.00013
           Y            0.00006   0.99909  -0.04267
           Z            0.00013   0.04267   0.99909
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03504     0.00798     0.00758
 Rotational constants (GHZ):           0.73016     0.16619     0.15799
 Zero-point vibrational energy     914681.4 (Joules/Mol)
                                  218.61411 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     31.84    35.00    50.76    74.92    87.28
          (Kelvin)             98.13   110.53   158.86   160.66   173.38
                              220.93   242.99   252.98   293.59   300.13
                              302.93   343.85   346.75   362.94   376.75
                              393.30   394.14   404.49   434.91   525.07
                              527.14   589.86   598.03   671.08   678.43
                              747.05   780.42   798.65   816.34   869.31
                              877.56   899.73   918.98   983.24  1001.60
                             1116.87  1124.49  1226.63  1228.34  1335.54
                             1340.53  1403.75  1405.10  1447.07  1450.37
                             1453.28  1455.50  1588.78  1596.02  1657.12
                             1660.68  1665.56  1681.23  1755.96  1771.05
                             1797.24  1799.70  1817.94  1823.11  1851.28
                             1856.62  1939.57  1940.47  2031.53  2036.73
                             2044.09  2046.75  2069.27  2072.77  2106.96
                             2107.47  2135.60  2137.11  2203.34  2204.81
                             2207.84  2209.65  2224.20  2224.89  2232.21
                             2234.82  2246.55  2247.42  2460.43  2461.64
                             2545.98  2571.22  4478.24  4478.82  4488.00
                             4489.62  4492.60  4493.58  4545.25  4554.18
                             4569.15  4570.87  4580.38  4580.75  4590.25
                             4590.67  4616.93  4617.28  5179.80  5188.43
                             5287.24  5291.08  5574.86  5575.90
 
 Zero-point correction=                           0.348384 (Hartree/Particle)
 Thermal correction to Energy=                    0.370792
 Thermal correction to Enthalpy=                  0.371736
 Thermal correction to Gibbs Free Energy=         0.294246
 Sum of electronic and zero-point Energies=          -2904.752959
 Sum of electronic and thermal Energies=             -2904.730551
 Sum of electronic and thermal Enthalpies=           -2904.729607
 Sum of electronic and thermal Free Energies=        -2904.807097
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.675             79.979            163.092
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.083
 Vibrational            230.898             74.017             84.337
 Vibration     1          0.593              1.985              6.433
 Vibration     2          0.593              1.985              6.245
 Vibration     3          0.594              1.982              5.508
 Vibration     4          0.596              1.977              4.737
 Vibration     5          0.597              1.973              4.436
 Vibration     6          0.598              1.969              4.205
 Vibration     7          0.599              1.965              3.971
 Vibration     8          0.606              1.941              3.262
 Vibration     9          0.607              1.940              3.240
 Vibration    10          0.609              1.932              3.092
 Vibration    11          0.619              1.899              2.628
 Vibration    12          0.625              1.881              2.448
 Vibration    13          0.628              1.872              2.372
 Vibration    14          0.640              1.834              2.096
 Vibration    15          0.642              1.828              2.056
 Vibration    16          0.643              1.825              2.039
 Vibration    17          0.657              1.781              1.810
 Vibration    18          0.658              1.778              1.795
 Vibration    19          0.664              1.759              1.715
 Vibration    20          0.669              1.743              1.649
 Vibration    21          0.676              1.722              1.575
 Vibration    22          0.676              1.721              1.571
 Vibration    23          0.681              1.709              1.527
 Vibration    24          0.694              1.669              1.404
 Vibration    25          0.738              1.544              1.101
 Vibration    26          0.739              1.541              1.095
 Vibration    27          0.774              1.449              0.927
 Vibration    28          0.779              1.436              0.907
 Vibration    29          0.824              1.325              0.748
 Vibration    30          0.828              1.313              0.733
 Vibration    31          0.874              1.207              0.612
 Vibration    32          0.898              1.156              0.560
 Vibration    33          0.911              1.129              0.534
 Vibration    34          0.923              1.102              0.509
 Vibration    35          0.963              1.023              0.442
 Vibration    36          0.969              1.011              0.433
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.453526-135       -135.343397       -311.639689
 Total V=0       0.797382D+25         24.901667         57.338206
 Vib (Bot)       0.152112-150       -150.817837       -347.270904
 Vib (Bot)    1  0.935853D+01          0.971208          2.236288
 Vib (Bot)    2  0.851378D+01          0.930123          2.141686
 Vib (Bot)    3  0.586610D+01          0.768350          1.769190
 Vib (Bot)    4  0.396893D+01          0.598673          1.378495
 Vib (Bot)    5  0.340404D+01          0.531994          1.224962
 Vib (Bot)    6  0.302469D+01          0.480680          1.106807
 Vib (Bot)    7  0.268213D+01          0.428480          0.986612
 Vib (Bot)    8  0.185477D+01          0.268289          0.617759
 Vib (Bot)    9  0.183357D+01          0.263297          0.606265
 Vib (Bot)   10  0.169569D+01          0.229346          0.528089
 Vib (Bot)   11  0.131912D+01          0.120283          0.276963
 Vib (Bot)   12  0.119370D+01          0.076895          0.177057
 Vib (Bot)   13  0.114392D+01          0.058397          0.134463
 Vib (Bot)   14  0.975618D+00         -0.010720         -0.024684
 Vib (Bot)   15  0.952676D+00         -0.021055         -0.048481
 Vib (Bot)   16  0.943114D+00         -0.025436         -0.058568
 Vib (Bot)   17  0.820848D+00         -0.085737         -0.197417
 Vib (Bot)   18  0.813219D+00         -0.089792         -0.206755
 Vib (Bot)   19  0.772868D+00         -0.111895         -0.257647
 Vib (Bot)   20  0.741086D+00         -0.130131         -0.299639
 Vib (Bot)   21  0.705768D+00         -0.151338         -0.348469
 Vib (Bot)   22  0.704066D+00         -0.152386         -0.350883
 Vib (Bot)   23  0.683474D+00         -0.165278         -0.380567
 Vib (Bot)   24  0.628333D+00         -0.201810         -0.464685
 Vib (Bot)   25  0.500589D+00         -0.300518         -0.691969
 Vib (Bot)   26  0.498138D+00         -0.302650         -0.696878
 Vib (Bot)   27  0.431550D+00         -0.364969         -0.840371
 Vib (Bot)   28  0.423841D+00         -0.372797         -0.858396
 Vib (Bot)   29  0.362717D+00         -0.440432         -1.014132
 Vib (Bot)   30  0.357254D+00         -0.447023         -1.029309
 Vib (Bot)   31  0.311094D+00         -0.507108         -1.167659
 Vib (Bot)   32  0.291420D+00         -0.535481         -1.232990
 Vib (Bot)   33  0.281331D+00         -0.550783         -1.268224
 Vib (Bot)   34  0.271952D+00         -0.565508         -1.302131
 Vib (Bot)   35  0.246068D+00         -0.608944         -1.402146
 Vib (Bot)   36  0.242306D+00         -0.615636         -1.417554
 Vib (V=0)       0.267440D+10          9.427227         21.706991
 Vib (V=0)    1  0.987187D+01          0.994400          2.289690
 Vib (V=0)    2  0.902845D+01          0.955613          2.200381
 Vib (V=0)    3  0.638737D+01          0.805322          1.854323
 Vib (V=0)    4  0.450030D+01          0.653241          1.504143
 Vib (V=0)    5  0.394056D+01          0.595558          1.371323
 Vib (V=0)    6  0.356573D+01          0.552149          1.271370
 Vib (V=0)    7  0.322834D+01          0.508979          1.171967
 Vib (V=0)    8  0.242098D+01          0.383991          0.884172
 Vib (V=0)    9  0.240052D+01          0.380305          0.875685
 Vib (V=0)   10  0.226787D+01          0.355618          0.818841
 Vib (V=0)   11  0.191070D+01          0.281192          0.647469
 Vib (V=0)   12  0.179419D+01          0.253868          0.584552
 Vib (V=0)   13  0.174842D+01          0.242646          0.558714
 Vib (V=0)   14  0.159628D+01          0.203109          0.467676
 Vib (V=0)   15  0.157591D+01          0.197533          0.454835
 Vib (V=0)   16  0.156746D+01          0.195196          0.449455
 Vib (V=0)   17  0.146114D+01          0.164692          0.379217
 Vib (V=0)   18  0.145463D+01          0.162754          0.374754
 Vib (V=0)   19  0.142050D+01          0.152442          0.351011
 Vib (V=0)   20  0.139398D+01          0.144258          0.332166
 Vib (V=0)   21  0.136493D+01          0.135111          0.311105
 Vib (V=0)   22  0.136354D+01          0.134669          0.310088
 Vib (V=0)   23  0.134684D+01          0.129316          0.297760
 Vib (V=0)   24  0.130300D+01          0.114943          0.264666
 Vib (V=0)   25  0.120752D+01          0.081896          0.188572
 Vib (V=0)   26  0.120579D+01          0.081272          0.187136
 Vib (V=0)   27  0.116048D+01          0.064638          0.148835
 Vib (V=0)   28  0.115547D+01          0.062759          0.144508
 Vib (V=0)   29  0.111771D+01          0.048329          0.111281
 Vib (V=0)   30  0.111452D+01          0.047086          0.108421
 Vib (V=0)   31  0.108888D+01          0.036980          0.085150
 Vib (V=0)   32  0.107873D+01          0.032912          0.075782
 Vib (V=0)   33  0.107371D+01          0.030888          0.071123
 Vib (V=0)   34  0.106917D+01          0.029048          0.066885
 Vib (V=0)   35  0.105727D+01          0.024186          0.055690
 Vib (V=0)   36  0.105562D+01          0.023507          0.054127
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.626812D+07          6.797137         15.650986
 
                                                        Val_RS_Cis_Neu_CuCl_2
                                                             IR Spectrum
 
     33    33 333333333333333333         11111111111111111111111111111111111111111111                                                
     88    66 662211111111111111         7777555555555544444444443322222222111111000099998877666666555544443332222222222111111       
     77    77 000099887765222111         87116655443333886643221144986654326555001100773255879832106541761166087765431007652117665322
     55    75 609910447659330933         70102131666521545418316298077419109842942086762843266395047529266065214322191946941207812542
 
     XX    XX XXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX    X                             XXXX      XX                X      X X X          X X   X                                   
     X                                    X                                 X              X X                                       
     X                                    X                                                  X                                       
     X                                    X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001563   -0.000000575    0.000003394
      2        6           0.000000002    0.000001232    0.000002165
      3        6           0.000001287    0.000000940    0.000005103
      4        1           0.000000373    0.000003823    0.000007456
      5        1          -0.000000180    0.000000106    0.000005056
      6        1           0.000000859    0.000004630    0.000002500
      7        6          -0.000001184   -0.000004525   -0.000003468
      8        1          -0.000002838   -0.000007022   -0.000003911
      9        1          -0.000001296   -0.000001318   -0.000004207
     10        1          -0.000001560   -0.000005357   -0.000000242
     11        6           0.000004434    0.000005369    0.000002765
     12        8          -0.000000357    0.000003758   -0.000001402
     13        7           0.000002926   -0.000002093    0.000003951
     14        1           0.000000103   -0.000000548    0.000006784
     15        1          -0.000002533   -0.000002814    0.000002346
     16       29          -0.000003634    0.000003150   -0.000005599
     17        1          -0.000001127   -0.000004435    0.000002506
     18        1           0.000000046    0.000001809    0.000003456
     19        1           0.000000613    0.000002611   -0.000002127
     20        6          -0.000000163    0.000000352    0.000000379
     21        6          -0.000000148   -0.000001600   -0.000000145
     22        1          -0.000000351   -0.000002305   -0.000006649
     23        6          -0.000001815   -0.000004074   -0.000005299
     24        1          -0.000000855   -0.000006171   -0.000003952
     25        8           0.000001041    0.000005304   -0.000004849
     26        6           0.000000192    0.000000962    0.000000310
     27        1          -0.000000285   -0.000002044    0.000000262
     28        7           0.000002516   -0.000001971    0.000003167
     29        6           0.000001672    0.000002379   -0.000002985
     30        8           0.000003896    0.000005170   -0.000005700
     31        1           0.000001852    0.000007923   -0.000006543
     32        1          -0.000000912   -0.000006828   -0.000004337
     33       17          -0.000001751   -0.000005365   -0.000005458
     34        1          -0.000001159   -0.000003411    0.000005897
     35        1          -0.000000090    0.000003624    0.000005501
     36        8           0.000002026    0.000005746   -0.000001903
     37        1           0.000001119    0.000008393   -0.000003761
     38        1           0.000000174    0.000002689    0.000002979
     39        1          -0.000000249   -0.000004894    0.000000921
     40        1          -0.000001080   -0.000002621    0.000005639
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000008393 RMS     0.000003498
 Red2BG is reusing G-inverse.
 Leave Link  716 at Sat Jul 31 00:10:26 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0227\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\31-Jul-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
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 MODELS ARE TO BE USED, NOT BELIEVED.

    -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS"
 Job cpu time:      25 days 22 hours 38 minutes 29.5 seconds.
 File lengths (MBytes):  RWF=   3001 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Sat Jul 31 00:10:27 2021.
